database.json

{"mobley_1743409": {"d_charging": 0.042, "expt_reference": "10.1139/v91-2", "nickname": " diethyl butanedioate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7387974134984716, "d_h_solv": 0.7005066537227272, "smiles": "CCOC(=O)CCC(=O)OCC", "calc_h": -24.34251784532171, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.053, "iupac": "diethyl butanedioate", "calc_charging": -10.397, "d_calc_h": 0.697757686308288, "d_h_conf": 0.06578621300971196, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -25.087679110094975, "d_calc_s (cal/mol.K)": 2.347032258029306, "expt": -5.71, "calc_vdw": 1.713, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -8.683, "PubChemID": 31249, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -52.52228021238206}, "mobley_9979854": {"d_charging": 0.014, "expt_reference": "10.1039/P29900000291", "nickname": " 111-trifluoropropan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7298024766861666, "d_h_solv": 0.7025212377324216, "smiles": "C[C@H](C(F)(F)F)O", "calc_h": -13.811841445223763, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "111-trifluoropropan-2-ol", "calc_charging": -5.794, "d_calc_h": 0.7011682359067913, "d_h_conf": 0.043251527702120894, "d_vdw": 0.022, "d_expt": 0.2, "h_solv": -14.537587784703362, "d_calc_s (cal/mol.K)": 2.353346043791167, "expt": -4.2, "calc_vdw": 2.308, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol", "halogen derivative"], "calc": -3.486, "PubChemID": 6993809, "notes": ["Renamed mobley_9979854 from 1,1,1-trifluoropropan-2-ol to (2R)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -34.633041909185856}, "mobley_1873346": {"d_charging": 0.009, "expt_reference": "10.1039/P29900000291", "nickname": " toluene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12225641541884866, "d_h_solv": 0.7002488241786914, "smiles": "Cc1ccccc1", "calc_h": -10.630898444427658, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "toluene", "calc_charging": -2.803, "d_calc_h": 0.6987034315113747, "d_h_conf": 0.046140576897649326, "d_vdw": 0.024, "d_expt": 0.2, "h_solv": -10.752121596663024, "d_calc_s (cal/mol.K)": 2.344962419761724, "expt": -0.9, "calc_vdw": 2.013, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.79, "PubChemID": 1140, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -33.006535114632435}, "mobley_4715906": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2-dimethylcyclohexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.139052815136583, "d_h_solv": 0.7057704754554947, "smiles": "C[C@@H]1CCCC[C@@H]1C", "calc_h": -9.551475035563271, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1,2-dimethylcyclohexane", "calc_charging": 0.02, "d_calc_h": 0.703207557024841, "d_h_conf": 0.06107241899270754, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -9.699835874895493, "d_calc_s (cal/mol.K)": 2.360438644675535, "expt": 1.58, "calc_vdw": 1.665, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 1.685, "PubChemID": 11416, "notes": ["Renamed mobley_4715906 from 1,2-dimethylcyclohexane to (1R,2S)-1,2-dimethylcyclohexane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -37.68732193715671}, "mobley_3169935": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-chloroaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4280142344762363, "d_h_solv": 0.6962108350168639, "smiles": "c1ccc(c(c1)N)Cl", "calc_h": -16.229236550259884, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2-chloroaniline", "calc_charging": -5.961, "d_calc_h": 0.6945653012839565, "d_h_conf": 0.04773163056675059, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -16.667270370963138, "d_calc_s (cal/mol.K)": 2.331475612776024, "expt": -4.91, "calc_vdw": 1.114, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "aromatic"], "calc": -4.847, "PubChemID": 7240, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.17620845299307}, "mobley_9729792": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " cyclohepta-1,3,5-triene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12168468029478638, "d_h_solv": 0.7101040573090293, "smiles": "C1C=CC=CC=C1", "calc_h": -11.250878948345417, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "cyclohepta-1,3,5-triene", "calc_charging": -2.056, "d_calc_h": 0.7086324624377119, "d_h_conf": 0.04589009955141249, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -11.368053547433236, "d_calc_s (cal/mol.K)": 2.3782435537373887, "expt": -0.99, "calc_vdw": 1.958, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": -0.098, "PubChemID": 11000, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.40693928675303}, "mobley_6358463": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2-bis(trifluoromethyl)benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20266366429728347, "d_h_solv": 0.7184379326203703, "smiles": "c1ccc(c(c1)C(F)(F)F)C(F)(F)F", "calc_h": -11.841897458942185, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "1,2-bis(trifluoromethyl)benzene", "calc_charging": -4.084, "d_calc_h": 0.7163525995819159, "d_h_conf": 0.0550551950340835, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -12.040927777026715, "d_calc_s (cal/mol.K)": 2.4049070766629015, "expt": 1.07, "calc_vdw": 2.643, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "aromatic"], "calc": -1.441, "PubChemID": 9818, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.88478101271905}, "mobley_2845466": {"d_charging": 0.005, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,3,7,8-tetrachlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3385416225983498, "d_h_solv": 0.7110620141232176, "smiles": "c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl", "calc_h": -18.214490713324267, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "2,3,7,8-tetrachlorodibenzo-p-dioxin", "calc_charging": -1.942, "d_calc_h": 0.708550412496831, "d_h_conf": 0.06157957034404136, "d_vdw": 0.038, "d_expt": 1.0, "h_solv": -18.56309600377689, "d_calc_s (cal/mol.K)": 2.380086932466843, "expt": -3.37, "calc_vdw": -0.598, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -2.54, "PubChemID": 15625, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -52.57249945773694}, "mobley_6006813": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-nitrobutane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10989856662282924, "d_h_solv": 0.7124966468351167, "smiles": "CCCC[N+](=O)[O-]", "calc_h": -12.652078202871053, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "1-nitrobutane", "calc_charging": -2.382, "d_calc_h": 0.7111788283840837, "d_h_conf": 0.05028251322659808, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -12.781765103370176, "d_calc_s (cal/mol.K)": 2.3867788160350343, "expt": -3.09, "calc_vdw": 0.933, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro"], "calc": -1.449, "PubChemID": 12302, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.57530841144073}, "mobley_5445548": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " cumene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0769792473083941, "d_h_solv": 0.7015961531861095, "smiles": "CC(C)c1ccccc1", "calc_h": -13.27320720971511, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "cumene", "calc_charging": -2.982, "d_calc_h": 0.6994759488769505, "d_h_conf": 0.0552663899844868, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -13.35060708993533, "d_calc_s (cal/mol.K)": 2.348210605635221, "expt": -0.3, "calc_vdw": 2.308, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.674, "PubChemID": 7406, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.25794804532991}, "mobley_3802803": {"d_charging": 0.004, "expt_reference": "SAMPL4_Guthrie", "nickname": " hexyl nitrate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6746017663556911, "d_h_solv": 0.7088533436905806, "smiles": "CCCCCCO[N+](=O)[O-]", "calc_h": -14.53327023161728, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.019, "iupac": "hexyl nitrate", "calc_charging": -2.614, "d_calc_h": 0.706607726456511, "d_h_conf": 0.060366930881016974, "d_vdw": 0.019, "d_expt": 0.1, "h_solv": -14.621337046706618, "d_calc_s (cal/mol.K)": 2.37083054212335, "expt": -1.66, "calc_vdw": 1.018, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitrate"], "calc": -1.596, "PubChemID": 30209, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.39181697674754}, "mobley_9028462": {"d_charging": 0.007, "expt_reference": "10.1139/v76-032", "nickname": " methyl 2,2,2-trifluoroacetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.15393522420404424, "d_h_solv": 0.706409437163603, "smiles": "COC(=O)C(F)(F)F", "calc_h": -10.307273722388345, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "methyl 2,2,2-trifluoroacetate", "calc_charging": -3.428, "d_calc_h": 0.705311007286065, "d_h_conf": 0.041467963506039866, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -10.477423641377355, "d_calc_s (cal/mol.K)": 2.3668821717691855, "expt": -1.1, "calc_vdw": 2.075, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "carboxylic acid ester"], "calc": -1.353, "PubChemID": 9893, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.03278122551852}, "mobley_4305650": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " propanenitrile", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.034362112111167, "d_h_solv": 0.7017164558212298, "smiles": "CCC#N", "calc_h": -11.662046804347483, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "propanenitrile", "calc_charging": -3.732, "d_calc_h": 0.7008914227851729, "d_h_conf": 0.032651202248977815, "d_vdw": 0.018, "d_expt": 0.6, "h_solv": -11.705454399290236, "d_calc_s (cal/mol.K)": 2.3517582278195617, "expt": -3.84, "calc_vdw": 1.241, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carbonitrile"], "calc": -2.491, "PubChemID": 7854, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.75984170500582}, "mobley_1838110": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1,2-Trichlorotrifluoroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.00128661647791528, "d_h_solv": 0.7069522662789838, "smiles": "C(C(F)(Cl)Cl)(F)(F)Cl", "calc_h": -8.577913256332977, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "1,1,2-trichloro-1,2,2-trifluoro-ethane", "calc_charging": -0.323, "d_calc_h": 0.7092068795829647, "d_h_conf": 0.07900801938155992, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -8.584538804480776, "d_calc_s (cal/mol.K)": 2.380168961421756, "expt": 1.77, "calc_vdw": 2.014, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 1.691, "PubChemID": 6428, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.44210382804957}, "mobley_1770205": {"d_charging": 0.048, "expt_reference": "10.1021/jp806724u", "nickname": " azinphos-methyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.5589186621022217, "d_h_solv": 0.7301728235819482, "smiles": "COP(=S)(OC)SCn1c(=O)c2ccccc2nn1", "calc_h": -31.350164405037503, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.063, "iupac": "3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one", "calc_charging": -13.511, "d_calc_h": 0.7107823521910361, "d_h_conf": 0.18226095062092607, "d_vdw": 0.041, "d_expt": 1.37, "h_solv": -33.91495048711186, "d_calc_s (cal/mol.K)": 2.3933217641496993, "expt": -10.03, "calc_vdw": -0.595, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["oxo(het)arene", "thiophosphoric acid ester", "aromatic", "heterocyclic"], "calc": -14.106, "PubChemID": 2268, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from azinphosmethyl to 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one for better handling/standardization."], "calc_s (cal/mol.K)": -57.83721081682879}, "mobley_5393242": {"d_charging": 0.023, "expt_reference": "10.1021/jp806724u", "nickname": " diazinon", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.3037276480679763, "d_h_solv": 0.7020836513332839, "smiles": "CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C", "calc_h": -32.36744177402761, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.049, "iupac": "diazinon", "calc_charging": -13.486, "d_calc_h": 0.6975031106126532, "d_h_conf": 0.08517144741919695, "d_vdw": 0.043, "d_expt": 0.13, "h_solv": -33.68569086220601, "d_calc_s (cal/mol.K)": 2.3452025208669514, "expt": -6.48, "calc_vdw": 2.733, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiophosphoric acid ester", "aromatic", "heterocyclic"], "calc": -10.753, "PubChemID": 3017, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -72.495192936534}, "mobley_1722522": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " ethyl butanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.17363122321778504, "d_h_solv": 0.7101570947760018, "smiles": "CCCC(=O)OCC", "calc_h": -15.792626940596165, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "ethyl butanoate", "calc_charging": -5.514, "d_calc_h": 0.7081066009131282, "d_h_conf": 0.05582649754816125, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -15.97933301358604, "d_calc_s (cal/mol.K)": 2.376992082038259, "expt": -2.49, "calc_vdw": 2.133, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.381, "PubChemID": 7762, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.62880073988316}, "mobley_7610437": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpentan-3-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4133867098943718, "d_h_solv": 0.7185515206570259, "smiles": "CC[C@H](C(C)C)O", "calc_h": -15.642454102910051, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "2-methylpentan-3-ol", "calc_charging": -4.598, "d_calc_h": 0.717665998568848, "d_h_conf": 0.06843456744017996, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -16.056433097947455, "d_calc_s (cal/mol.K)": 2.4090279615558896, "expt": -3.88, "calc_vdw": 2.183, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -2.416, "PubChemID": 11264, "notes": ["Renamed mobley_7610437 from 2-methylpentan-3-ol to (3R)-2-methylpentan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -44.36174443370803}, "mobley_1893937": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1-chlorohexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.05108946292049153, "d_h_solv": 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"c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl", "calc_h": -15.135083867053254, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.042, "iupac": "1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene", "calc_charging": -1.956, "d_calc_h": 0.7009447380684425, "d_h_conf": 0.060455701065002906, "d_vdw": 0.042, "d_expt": 0.22, "h_solv": -15.40804137891203, "d_calc_s (cal/mol.K)": 2.3551967547674253, "expt": -4.38, "calc_vdw": 1.251, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.705, "PubChemID": 63079, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -48.39873844391499}, "mobley_352111": {"d_charging": 0.021, "expt_reference": "10.1021/ct050097l", "nickname": " 2-acetoxyethyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.8975011825932583, "d_h_solv": 0.7012344176861108, "smiles": "CC(=O)OCCOC(=O)C", "calc_h": -21.43026488930809, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "2-acetoxyethyl acetate", "calc_charging": -9.575, "d_calc_h": 0.6985792571741423, "d_h_conf": 0.07251489036927992, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -22.333921648376055, "d_calc_s (cal/mol.K)": 2.345985199347815, "expt": -6.34, "calc_vdw": 1.283, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -8.292, "PubChemID": 8121, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.065956361925515}, "mobley_967099": {"d_charging": 0.006, "expt_reference": "10.1021/ct050097l", "nickname": " 2-nitropropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0936428741473004, "d_h_solv": 0.697407032354545, "smiles": "CC(C)[N+](=O)[O-]", "calc_h": -12.115522400337795, 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0.033, "iupac": "2-isobutylpyrazine", "calc_charging": -6.915, "d_calc_h": 0.7084344890112808, "d_h_conf": 0.0618026216543514, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -19.23233309511718, "d_calc_s (cal/mol.K)": 2.378677406172319, "expt": -5.04, "calc_vdw": 1.42, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -5.495, "PubChemID": 34591, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.03107523460596}, "mobley_4964807": {"d_charging": 0.017, "expt_reference": "10.1021/jp806724u", "nickname": " nitroxyacetone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.3614421679507507, "d_h_solv": 0.7059564188293386, "smiles": "CC(=O)CO[N+](=O)[O-]", "calc_h": -16.81358130600165, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "nitroxyacetone", "calc_charging": -5.408, "d_calc_h": 0.7042290447896933, "d_h_conf": 0.04933516045383782, "d_vdw": 0.024, "d_expt": 0.1, "h_solv": -18.17865947705079, "d_calc_s (cal/mol.K)": 2.3639976479404385, "expt": -5.99, "calc_vdw": 0.046, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "nitrate"], "calc": -5.362, "PubChemID": 81226, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.40879190340987}, "mobley_4188615": {"d_charging": 0.015, "expt_reference": "10.1139/v92-210", "nickname": " N,N-dimethylbenzamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.24595846675903518, "d_h_solv": 0.7001610542777432, "smiles": "CN(C)C(=O)c1ccccc1", "calc_h": -22.223384098597307, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "N,N-dimethylbenzamide", "calc_charging": -9.515, "d_calc_h": 0.6978168746656009, "d_h_conf": 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"calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.995, "PubChemID": 31285, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.47233949742154}, "mobley_6416775": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " propylcyclopentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1182326542566695, "d_h_solv": 0.7018129613868764, "smiles": "CCCC1CCCC1", "calc_h": -9.039213349873535, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "propylcyclopentane", "calc_charging": 0.007, "d_calc_h": 0.6996077523354609, "d_h_conf": 0.06224409832733749, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -9.155396344905942, "d_calc_s (cal/mol.K)": 2.348374449478693, "expt": 2.13, "calc_vdw": 2.094, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.102, "PubChemID": 16270, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.36781267775796}, "mobley_2489709": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2-dichlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.13113856809289257, "d_h_solv": 0.7091791341902652, "smiles": "c1ccc(c(c1)Cl)Cl", "calc_h": -10.37290944324377, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "1,2-dichlorobenzene", "calc_charging": -1.948, "d_calc_h": 0.7078853517974187, "d_h_conf": 0.04288328572406539, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -10.510926291390428, "d_calc_s (cal/mol.K)": 2.375860034621025, "expt": -1.36, "calc_vdw": 1.394, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.553, "PubChemID": 7239, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.93613765971414}, "mobley_52782": {"d_charging": 0.011, "expt_reference": "10.1021/jp806724u", "nickname": " 1,2-dinitroxyethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1009812332174995, "d_h_solv": 0.7018958963328331, "smiles": "C(CO[N+](=O)[O-])O[N+](=O)[O-]", "calc_h": -20.18286522923154, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1,2-dinitroxyethane", "calc_charging": -4.66, "d_calc_h": 0.7003083297288935, "d_h_conf": 0.05155766841463003, "d_vdw": 0.025, "d_expt": 0.1, "h_solv": -20.279653663531676, "d_calc_s (cal/mol.K)": 2.3507223197990075, "expt": -5.73, "calc_vdw": -1.567, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitrate"], "calc": -6.227, "PubChemID": 40818, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization."], "calc_s (cal/mol.K)": -46.80820133902915}, "mobley_2972906": {"d_charging": 0.006, "expt_reference": "10.1039/P29900000291", "nickname": " thiophene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.01421726988487338, "d_h_solv": 0.7076258616834481, "smiles": "c1ccsc1", "calc_h": -10.3237579065717, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "thiophene", "calc_charging": -1.878, "d_calc_h": 0.7067627506008071, "d_h_conf": 0.033241988072804866, "d_vdw": 0.02, "d_expt": 0.2, "h_solv": -10.342472473254894, "d_calc_s (cal/mol.K)": 2.3715400558549535, "expt": -1.4, "calc_vdw": 1.519, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -0.359, "PubChemID": 8030, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -33.421961786254236}, "mobley_6620221": {"d_charging": 0.021, "expt_reference": "10.1021/jp806724u", "nickname": " carbofuran", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7874421792427482, "d_h_solv": 0.7025002970472177, "smiles": "CC1(Cc2cccc(c2O1)OC(=O)NC)C", "calc_h": -28.38960459127702, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.042, "iupac": "carbofuran", "calc_charging": -11.896, "d_calc_h": 0.6990386521571412, "d_h_conf": 0.07142964122841704, "d_vdw": 0.037, "d_expt": 0.3, "h_solv": -29.181727741928913, "d_calc_s (cal/mol.K)": 2.348815188088715, "expt": -9.61, "calc_vdw": 0.769, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "carbamic acid ester (urethane)", "aromatic", "heterocyclic"], "calc": -11.126, "PubChemID": 2566, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -57.90241352096939}, "mobley_8668219": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 2,3-dimethylpentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.17688122081639693, "d_h_solv": 0.7049233943261994, "smiles": "CC[C@@H](C)C(C)C", "calc_h": -7.732306404674091, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2,3-dimethylpentane", "calc_charging": 0.009, "d_calc_h": 0.702887351370723, "d_h_conf": 0.05807018964470956, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -7.905185929848401, "d_calc_s (cal/mol.K)": 2.359365520384972, "expt": 2.52, "calc_vdw": 2.615, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.625, "PubChemID": 11260, "notes": ["Renamed mobley_8668219 from 2,3-dimethylpentane to (3R)-2,3-dimethylpentane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -34.73857590029881}, "mobley_632905": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 4-acetylanisole", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.17789620052440294, "d_h_solv": 0.7049781732168093, "smiles": "CC(=O)c1ccc(cc1)OC", "calc_h": -18.795457882126357, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "1-(4-methoxyphenyl)ethanone", "calc_charging": -7.894, "d_calc_h": 0.7024844553900639, "d_h_conf": 0.05994971077587231, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -18.977624105633854, "d_calc_s (cal/mol.K)": 2.358587688875108, "expt": -4.4, "calc_vdw": 1.319, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "alkyl aryl ether", "aromatic"], "calc": -6.575, "PubChemID": 7476, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.98761657597303}, "mobley_1987439": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " mesitylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11136425843355742, "d_h_solv": 0.7141853090864437, "smiles": "Cc1cc(cc(c1)C)C", "calc_h": -13.915712539394008, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "mesitylene", "calc_charging": -3.038, "d_calc_h": 0.7122041958902045, "d_h_conf": 0.05338258545829494, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -14.029483846348088, "d_calc_s (cal/mol.K)": 2.3908628446431646, "expt": -0.9, "calc_vdw": 2.485, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.553, "PubChemID": 7947, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.8187574690391}, "mobley_6091882": {"d_charging": 0.002, "expt_reference": "10.1021/ct050097l", "nickname": " ethylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.020257871487214682, "d_h_solv": 0.7040247225139085, "smiles": "C=C", "calc_h": -5.034750860522763, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.014, "iupac": "ethylene", "calc_charging": -0.301, "d_calc_h": 0.7036056728663546, "d_h_conf": 0.024684848345174377, "d_vdw": 0.014, "d_expt": 0.6, "h_solv": -5.046529291371912, "d_calc_s (cal/mol.K)": 2.36037210009774, "expt": 1.28, "calc_vdw": 2.629, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.328, "PubChemID": 6325, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -24.694787390651562}, "mobley_5880265": {"d_charging": 0.023, "expt_reference": "10.1021/ct050097l", "nickname": " 2-butoxyethanol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.950933038896038, "d_h_solv": 0.7037269899587961, "smiles": "CCCCOCCO", "calc_h": -17.943670876040414, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "2-butoxyethanol", "calc_charging": -5.807, "d_calc_h": 0.7006947067440534, "d_h_conf": 0.06874257057322125, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -20.899512903612262, "d_calc_s (cal/mol.K)": 2.353071590309345, "expt": -6.25, "calc_vdw": 1.957, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol", "dialkyl ether"], "calc": -3.85, "PubChemID": 8133, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.2704037432179}, "mobley_3167746": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " octane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23645941857779915, "d_h_solv": 0.7011914586426414, "smiles": "CCCCCCCC", "calc_h": -8.1595781458891, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "octane", "calc_charging": 0.009, "d_calc_h": 0.6990745404077978, "d_h_conf": 0.06621793641464735, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -8.38962850438561, "d_calc_s (cal/mol.K)": 2.3468655123154205, "expt": 2.88, "calc_vdw": 3.079, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 3.088, "PubChemID": 356, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.72456195166561}, "mobley_5079234": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " heptan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.24998358955103775, "d_h_solv": 0.7041622349840956, "smiles": "CCCCCCCO", "calc_h": -16.571511046699015, "d_expt_s 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"chloromethane", "calc_charging": -1.14, "d_calc_h": 0.7065437950919847, "d_h_conf": 0.020265154309036762, "d_vdw": 0.015, "d_expt": 0.6, "h_solv": -6.512039969079318, "d_calc_s (cal/mol.K)": 2.370293486342912, "expt": -0.55, "calc_vdw": 1.904, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.764, "PubChemID": 6327, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -24.306676088459366}, "mobley_7690440": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " methyldisulfanylmethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.002748630054801187, "d_h_solv": 0.7081652563605123, "smiles": "CSSC", "calc_h": -9.309666595114322, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "methyldisulfanylmethane", "calc_charging": -2.133, "d_calc_h": 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carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization."], "calc_s (cal/mol.K)": -59.089825339423385}, "mobley_9741965": {"d_charging": 0.011, "expt_reference": "SAMPL4_Guthrie", "nickname": " 1,3-bis-(nitrooxy)butane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5397503593151296, "d_h_solv": 0.7037449073804637, "smiles": "C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]", "calc_h": -18.000898507485545, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "1,3-bis-(nitrooxy)butane", "calc_charging": -4.002, "d_calc_h": 0.7012464380861263, "d_h_conf": 0.06974769212826089, "d_vdw": 0.019, "d_expt": 0.39, "h_solv": -18.55296534116288, "d_calc_s (cal/mol.K)": 2.353046479020007, "expt": -4.29, "calc_vdw": -0.942, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitrate"], "calc": -4.944, "PubChemID": 138747, 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assigned a default value."], "calc_s (cal/mol.K)": -37.3621494363274}, "mobley_3715043": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " 1,4-dimethylnaphthalene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.19592448984706531, "d_h_solv": 0.708142806386886, "smiles": "Cc1ccc(c2c1cccc2)C", "calc_h": -15.910346226022739, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "1,4-dimethylnaphthalene", "calc_charging": -4.656, "d_calc_h": 0.7055506280743815, "d_h_conf": 0.06243153089398092, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -16.118075053147717, "d_calc_s (cal/mol.K)": 2.3690154088268685, "expt": -2.82, "calc_vdw": 1.575, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -3.081, "PubChemID": 11304, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.02983808828691}, "mobley_6935906": {"d_charging": 0.014, "expt_reference": "SAMPL4_Guthrie", "nickname": " AC1L9CWH", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.4516154280354083, "d_h_solv": 0.7065814686187126, "smiles": "CC(=CCC[C@](C)(C=C)OC(=O)C)C", "calc_h": -17.18062161987291, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "(3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate", "calc_charging": -6.501, "d_calc_h": 0.8080229432190282, "d_h_conf": 0.41870946249824953, "d_vdw": 0.037, "d_expt": 0.85, "h_solv": -18.633858465999477, "d_calc_s (cal/mol.K)": 2.7134409132675303, "expt": -2.49, "calc_vdw": 3.537, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester", "alkene"], "calc": -2.964, "PubChemID": 442474, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.682782558688274}, "mobley_5157661": {"d_charging": 0.0, "expt_reference": "10.1039/P29900000291", "nickname": " isobutane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1606979734216899, "d_h_solv": 0.7038372709108734, "smiles": "CC(C)C", "calc_h": -6.957938203400772, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "isobutane", "calc_charging": 0.016, "d_calc_h": 0.7025346249102759, "d_h_conf": 0.04266414726786174, "d_vdw": 0.02, "d_expt": 0.2, "h_solv": -7.12674859010698, "d_calc_s (cal/mol.K)": 2.357267317561005, "expt": 2.3, "calc_vdw": 2.519, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.535, "PubChemID": 6360, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -31.839470747612854}, "mobley_1189457": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " methylsulfanylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18714475784905962, "d_h_solv": 0.7060904311505312, "smiles": "CSc1ccccc1", "calc_h": -11.75583299437676, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "methylsulfanylbenzene", "calc_charging": -3.261, "d_calc_h": 0.7044873652327494, "d_h_conf": 0.04704481085131536, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -11.94839781801078, "d_calc_s (cal/mol.K)": 2.364727749903326, "expt": -2.73, "calc_vdw": 1.935, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether", "aromatic"], "calc": -1.325, "PubChemID": 7520, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.985185290547584}, "mobley_6334915": {"d_charging": 0.026, "expt_reference": "10.1021/jp806724u", "nickname": " trichlorfon", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.9717108732061166, "d_h_solv": 0.7021742137169531, "smiles": "COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC", "calc_h": -30.107160278425, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.043, "iupac": "(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol", "calc_charging": -13.949, "d_calc_h": 0.6994431294164214, "d_h_conf": 0.06283055724855272, "d_vdw": 0.034, "d_expt": 1.93, "h_solv": -32.079440132388434, "d_calc_s (cal/mol.K)": 2.3503727944432478, "expt": -12.74, "calc_vdw": 0.525, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "phosphonic acid derivative", "phosphonic acid ester"], "calc": -13.424, "PubChemID": 6604183, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from trichlorfon to (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol for better handling/standardization."], "calc_s (cal/mol.K)": -55.955593756246856}, "mobley_646007": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " pyrrolidine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1325482091352945, "d_h_solv": 0.7141134006845636, "smiles": "C1CCNC1", "calc_h": -16.58396695877127, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "pyrrolidine", "calc_charging": -5.146, "d_calc_h": 0.7127747019999937, "d_h_conf": 0.04318813220340195, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -16.717131031508462, "d_calc_s (cal/mol.K)": 2.391902366099766, "expt": -5.48, "calc_vdw": 0.868, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)", "heterocyclic"], "calc": -4.278, "PubChemID": 31268, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.27441542435443}, "mobley_755351": {"d_charging": 0.016, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methoxyaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2837425866428635, "d_h_solv": 0.7026414066433309, "smiles": "COc1cccc(c1)N", "calc_h": -20.04542206796941, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "3-methoxyaniline", "calc_charging": -8.288, "d_calc_h": 0.7007529231519928, "d_h_conf": 0.051719551755597434, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -20.335877728243602, "d_calc_s (cal/mol.K)": 2.3524896716688017, "expt": -7.29, "calc_vdw": 1.088, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "primary amine", "primary aromatic amine", "aromatic"], "calc": -7.201, "PubChemID": 10824, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.08040270994268}, "mobley_7774695": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " N-methylaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16559721735103672, "d_h_solv": 0.7052246509337966, "smiles": "CNc1ccccc1", "calc_h": -18.399492797294442, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "N-methylaniline", "calc_charging": -7.12, "d_calc_h": 0.7034417692949466, "d_h_conf": 0.051003058647602885, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -18.561382370759738, "d_calc_s (cal/mol.K)": 2.3613593515243845, "expt": -4.69, "calc_vdw": 1.401, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aromatic"], "calc": -5.719, "PubChemID": 7515, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.53058124197365}, "mobley_5200358": {"d_charging": 0.034, "expt_reference": "10.1021/jp806724u", "nickname": " aldicarb", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6230561422465516, "d_h_solv": 0.7156748059569995, "smiles": "CC(C)(/C=N\\OC(=O)NC)SC", "calc_h": -25.394839951355607, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.047, "iupac": "aldicarb", "calc_charging": -10.913, "d_calc_h": 0.7103394491049586, "d_h_conf": 0.09109807896057291, "d_vdw": 0.033, "d_expt": 0.1, "h_solv": -26.02195273225412, "d_calc_s (cal/mol.K)": 2.3876996191610407, "expt": -9.84, "calc_vdw": 1.234, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether", "carbamic acid"], "calc": -9.679, "PubChemID": 9570071, "notes": ["Renamed mobley_5200358 from aldicarb to [(Z)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -52.71118548165557}, "mobley_2789243": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " 3-chloropyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10305520237008561, "d_h_solv": 0.7032641851920461, "smiles": "c1cc(cnc1)Cl", "calc_h": -13.400573391838407, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "3-chloropyridine", "calc_charging": -3.802, "d_calc_h": 0.7020614630697328, "d_h_conf": 0.04015146396132553, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -13.516328045748558, "d_calc_s (cal/mol.K)": 2.356218144479673, "expt": -4.01, "calc_vdw": 1.036, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic", "heterocyclic"], "calc": -2.767, "PubChemID": 12287, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.66517991560761}, "mobley_1036761": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " cyclohexanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3777170992197406, "d_h_solv": 0.705886018749586, "smiles": "C1CCC(CC1)N", "calc_h": -17.114617337228992, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "cyclohexanamine", "calc_charging": -5.021, "d_calc_h": 0.7039525935919787, "d_h_conf": 0.05457809007133522, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -17.48445099061289, "d_calc_s (cal/mol.K)": 2.3629355331135224, "expt": -4.59, "calc_vdw": 1.068, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -3.953, "PubChemID": 7965, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.144280856042236}, "mobley_2501588": {"d_charging": 0.007, "expt_reference": "10.1021/jp806724u", "nickname": " profluralin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7198594467755757, "d_h_solv": 0.7174175957218168, "smiles": "CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "calc_h": -17.232327975909357, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.045, "iupac": "profluralin", "calc_charging": -3.482, "d_calc_h": 0.7124502989030727, "d_h_conf": 0.08744683713143508, "d_vdw": 0.045, "d_expt": 1.37, "h_solv": -17.962485196752223, "d_calc_s (cal/mol.K)": 2.394331833224718, "expt": -2.45, "calc_vdw": 1.526, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "calc": -1.956, "PubChemID": 33500, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -51.23705509276994}, "mobley_6743808": {"d_charging": 0.021, "expt_reference": "10.1021/ct050097l", "nickname": " 3,4-dimethylphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.31807788489247696, "d_h_solv": 0.7021416650181408, "smiles": "Cc1ccc(cc1C)O", "calc_h": -17.590536912430252, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "3,4-dimethylphenol", "calc_charging": -7.023, "d_calc_h": 0.6991414516788068, "d_h_conf": 0.0658305156514783, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -17.918013696235413, "d_calc_s (cal/mol.K)": 2.3477031417831977, "expt": -6.5, "calc_vdw": 1.552, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.471, "PubChemID": 7249, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.649125985008396}, "mobley_8916409": {"d_charging": 0.031, "expt_reference": "10.1021/jp806724u", "nickname": " butanedioic acid", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 3.8919618645020386, "d_h_solv": 0.7538464263475186, "smiles": "CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC", "calc_h": -28.404777674928482, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.055, "iupac": "diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate", "calc_charging": -13.385, "d_calc_h": 0.7081162733277881, "d_h_conf": 0.28905569632435685, "d_vdw": 0.045, "d_expt": 0.21, "h_solv": -32.30057105046826, "d_calc_s (cal/mol.K)": 2.3821868530717207, "expt": -8.15, "calc_vdw": 2.191, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester", "thiophosphoric acid ester"], "calc": -11.194, "PubChemID": 12358970, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from malathion to diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate for better handling/standardization."], "calc_s (cal/mol.K)": -57.725231175342884}, "mobley_3234716": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " p-xylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07025982553699028, "d_h_solv": 0.7005725118272509, "smiles": "Cc1ccc(cc1)C", "calc_h": -11.80848249940209, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "p-xylene", "calc_charging": -2.918, "d_calc_h": 0.6985138468591056, "d_h_conf": 0.05393014324896838, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -11.877729492228257, "d_calc_s (cal/mol.K)": 2.344708412072137, "expt": -0.8, "calc_vdw": 2.259, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.658, "PubChemID": 7809, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.39890155761225}, "mobley_2844990": {"d_charging": 0.006, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1,2,3,7-tetrachlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2527000738727099, "d_h_solv": 0.709073843520383, "smiles": "c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl", "calc_h": -16.971147428808763, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "1,2,3,7-tetrachlorodibenzo-p-dioxin", "calc_charging": -2.199, "d_calc_h": 0.7063888471109842, "d_h_conf": 0.06272650847231964, "d_vdw": 0.039, "d_expt": 1.0, "h_solv": -17.228645201926884, "d_calc_s (cal/mol.K)": 2.3728479974490035, "expt": -3.84, "calc_vdw": -0.461, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -2.66, "PubChemID": 48889, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.9998236753606}, "mobley_1662128": {"d_charging": 0.002, "expt_reference": "10.1021/ct050097l", "nickname": " but-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08091799891664224, "d_h_solv": 0.7048920478322688, "smiles": "CCC=C", "calc_h": -6.684790697532662, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "but-1-ene", "calc_charging": -0.353, "d_calc_h": 0.7038477223802687, "d_h_conf": 0.03939063626077793, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -6.755683504431758, "d_calc_s (cal/mol.K)": 2.36166968780029, "expt": 1.38, "calc_vdw": 2.719, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.367, "PubChemID": 7844, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.35985476281289}, "mobley_2279874": {"d_charging": 0.021, "expt_reference": "10.1039/F19736901577", "nickname": " trimethoxymethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.3312530461551952, "d_h_solv": 0.6973895059353286, "smiles": "COC(OC)OC", "calc_h": -17.000207721908737, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "trimethoxymethane", "calc_charging": -6.136, "d_calc_h": 0.694997651775383, "d_h_conf": 0.05807076974055633, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -18.335598309115166, "d_calc_s (cal/mol.K)": 2.3335031188335993, "expt": -4.42, "calc_vdw": 1.511, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["orthocarboxylic acid derivative", "orthoester"], "calc": -4.625, "PubChemID": 9005, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.50665008186731}, "mobley_7176248": {"d_charging": 0.007, "expt_reference": "10.1021/jp806724u", "nickname": " trifluralin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.46893747591888063, "d_h_solv": 0.7080467704867871, "smiles": "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "calc_h": -19.38486924175959, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.045, "iupac": "trifluralin", "calc_charging": -3.503, "d_calc_h": 0.7035330463859549, "d_h_conf": 0.08235769330346653, "d_vdw": 0.045, "d_expt": 0.1, "h_solv": -19.863843000057436, "d_calc_s (cal/mol.K)": 2.3644834553055505, "expt": -3.25, "calc_vdw": 1.479, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "calc": -2.023, "PubChemID": 5569, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from trifluralin to 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline for better handling/standardization."], "calc_s (cal/mol.K)": -58.23199477363605}, "mobley_5346580": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 3,3-dimethylbutan-2-one", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12008571839578895, "d_h_solv": 0.7092135955948263, "smiles": "CC(=O)C(C)(C)C", "calc_h": -15.092436135508251, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "3,3-dimethylbutan-2-one", "calc_charging": -5.35, "d_calc_h": 0.7074851027045507, "d_h_conf": 0.04977365424729124, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -15.213113100411798, "d_calc_s (cal/mol.K)": 2.374774312191886, "expt": -3.11, "calc_vdw": 2.116, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -3.234, "PubChemID": 6416, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.773389688104146}, "mobley_2577969": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " pyrene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18331056128200432, "d_h_solv": 0.7088690268141176, "smiles": "c1cc2ccc3cccc4c3c2c(c1)cc4", "calc_h": -20.2096269436297, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "pyrene", "calc_charging": -6.843, "d_calc_h": 0.7054338902356841, "d_h_conf": 0.07063697421006243, "d_vdw": 0.035, "d_expt": 0.6, "h_solv": -20.386834107886326, "d_calc_s (cal/mol.K)": 2.3692891115646777, "expt": -4.52, "calc_vdw": 0.053, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -6.79, "PubChemID": 31423, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.00964931621567}, "mobley_7142697": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " pentan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5263719411396979, "d_h_solv": 0.7087660887009727, "smiles": "CCCCCN", "calc_h": -15.086198455286649, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "pentan-1-amine", "calc_charging": -4.93, "d_calc_h": 0.7066928696042893, "d_h_conf": 0.06120697245202006, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.623353400252759, "d_calc_s (cal/mol.K)": 2.372119230227773, "expt": -4.09, "calc_vdw": 2.095, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -2.835, "PubChemID": 8060, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.090720963564145}, "mobley_5282042": {"d_charging": 0.022, "expt_reference": "SAMPL4_Guthrie", "nickname": " amitriptyline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.49899610819514295, "d_h_solv": 0.7112815727481145, "smiles": "CN(C)CCC=C1c2ccccc2CCc3c1cccc3", "calc_h": -28.62071281158751, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.05, "iupac": "Amitriptyline", "calc_charging": -9.584, "d_calc_h": 0.7068348806733559, "d_h_conf": 0.09355736057173263, "d_vdw": 0.045, "d_expt": 0.6, "h_solv": -29.12646989718922, "d_calc_s (cal/mol.K)": 2.37665980512166, "expt": -7.43, "calc_vdw": 2.235, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)", "alkene", "aromatic"], "calc": -7.349, "PubChemID": 2160, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -71.3456743638689}, "mobley_7573149": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " propyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.29031272642211187, "d_h_solv": 0.7089925588551566, "smiles": "CCCOC(=O)C", "calc_h": -15.036104996899667, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "propyl acetate", "calc_charging": -5.413, "d_calc_h": 0.7073944728756987, "d_h_conf": 0.04975762007340636, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -15.334481032105398, "d_calc_s (cal/mol.K)": 2.3743402869367456, "expt": -2.79, "calc_vdw": 1.927, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.486, "PubChemID": 7997, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.7392419818872}, "mobley_3980099": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2,3-trichlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.15736883339881522, "d_h_solv": 0.6980172791929002, "smiles": "c1cc(c(c(c1)Cl)Cl)Cl", "calc_h": -11.223998835646853, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1,2,3-trichlorobenzene", "calc_charging": -1.66, "d_calc_h": 0.696476770027598, "d_h_conf": 0.04589840223264337, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -11.380387945456967, "d_calc_s (cal/mol.K)": 2.338018653880043, "expt": -1.24, "calc_vdw": 1.15, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.51, "PubChemID": 6895, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.934928175907615}, "mobley_547634": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " 2,3-dimethylnaphthalene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2079788685347834, "d_h_solv": 0.69678898491666, "smiles": "Cc1cc2ccccc2cc1C", "calc_h": -16.205226113639583, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "2,3-dimethylnaphthalene", "calc_charging": -4.663, "d_calc_h": 0.6943020614734584, "d_h_conf": 0.06045987044812887, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -16.419717790323347, "d_calc_s (cal/mol.K)": 2.3313293974578966, "expt": -2.78, "calc_vdw": 1.709, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -2.953, "PubChemID": 11386, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.44818418124966}, "mobley_3414356": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpentan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08421788945866124, "d_h_solv": 0.7117648022560684, "smiles": "CCCC(C)(C)O", "calc_h": -15.708089355646734, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "2-methylpentan-2-ol", "calc_charging": -5.047, "d_calc_h": 0.7099353330643359, "d_h_conf": 0.057398135256679104, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -15.791654701742326, "d_calc_s (cal/mol.K)": 2.3832598051211606, "expt": -3.92, "calc_vdw": 2.269, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary alcohol"], "calc": -2.779, "PubChemID": 11543, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.364378184292256}, "mobley_9507933": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " 2,5-dimethylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18439463751940943, "d_h_solv": 0.6978508327771529, "smiles": "Cc1ccc(nc1)C", "calc_h": -15.536584911496902, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2,5-dimethylpyridine", "calc_charging": -4.854, "d_calc_h": 0.6961942551881153, "d_h_conf": 0.04801251816963965, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -15.720377508308651, "d_calc_s (cal/mol.K)": 2.336934727209809, "expt": -4.72, "calc_vdw": 1.689, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.165, "PubChemID": 11526, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.494499116206285}, "mobley_4193752": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " nitrobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23148681238550806, "d_h_solv": 0.7060670172856713, "smiles": "c1ccc(cc1)[N+](=O)[O-]", "calc_h": -14.215654805722806, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "nitrobenzene", "calc_charging": -3.713, "d_calc_h": 0.7044366089905433, "d_h_conf": 0.04722950712927722, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -14.440919995591884, "d_calc_s (cal/mol.K)": 2.3643007269985286, "expt": -4.12, "calc_vdw": 0.253, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro", "aromatic"], "calc": -3.46, "PubChemID": 7416, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.074642984144916}, "mobley_7239499": {"d_charging": 0.009, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1-chlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2574239652104313, "d_h_solv": 0.7066045277313391, "smiles": "c1ccc2c(c1)Oc3cccc(c3O2)Cl", "calc_h": -17.06614979886399, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "1-chlorodibenzo-p-dioxin", "calc_charging": -4.609, "d_calc_h": 0.7043048208745613, "d_h_conf": 0.05847716026338558, "d_vdw": 0.034, "d_expt": 0.1, "h_solv": -17.33221548458222, "d_calc_s (cal/mol.K)": 2.365164972301402, "expt": -3.52, "calc_vdw": 0.136, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -4.473, "PubChemID": 37207, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.237631389783644}, "mobley_7983227": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylbutan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1762898306234769, "d_h_solv": 0.7065654966636908, "smiles": "CC[C@@H](C)CO", "calc_h": -14.355577866368549, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "2-methylbutan-1-ol", "calc_charging": -4.939, "d_calc_h": 0.7053208186601203, "d_h_conf": 0.06788188349481476, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -14.54642761957708, "d_calc_s (cal/mol.K)": 2.3673902920742345, "expt": -4.42, "calc_vdw": 1.944, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -2.995, "PubChemID": 8723, "notes": ["Renamed mobley_7983227 from 2-methylbutan-1-ol to (2R)-2-methylbutan-1-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -38.10356487126798}, "mobley_1417007": {"d_charging": 0.014, "expt_reference": "10.1021/jp806724u", "nickname": " captan", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2931781032591756, "d_h_solv": 0.703351099800518, "smiles": "C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl", "calc_h": -25.14490667078826, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "captan", "calc_charging": -8.721, "d_calc_h": 0.70079524415862, "d_h_conf": 0.06210732209420423, "d_vdw": 0.038, "d_expt": 1.93, "h_solv": -25.450420004396104, "d_calc_s (cal/mol.K)": 2.354304464720173, "expt": -9.01, "calc_vdw": 0.003, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "carboxylic acid imide, N-substituted", "alkene", "heterocyclic"], "calc": -8.718, "PubChemID": 8606, "notes": ["Renamed mobley_1417007 from captan to (3aR,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -55.096114944787054}, "mobley_8558116": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 4-methylmorpholine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.039798451063264816, "d_h_solv": 0.7086861769366757, "smiles": "CN1CCOCC1", "calc_h": -18.55255564953768, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "4-methylmorpholine", "calc_charging": -6.282, "d_calc_h": 0.7071279571859397, "d_h_conf": 0.04829212809992515, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -18.599550767203898, "d_calc_s (cal/mol.K)": 2.3735773777524574, "expt": -6.32, "calc_vdw": 0.508, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "tertiary amine", "tertiary aliphatic amine (trialkylamine)", "heterocyclic"], "calc": -5.774, "PubChemID": 7972, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.859485660029115}, "mobley_6190089": {"d_charging": 0.016, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1,1,2,2-tetrachloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10873488743570564, "d_h_solv": 0.7071076959563646, "smiles": "C(C(Cl)Cl)(Cl)Cl", "calc_h": -10.7586180007238, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1,1,2,2-tetrachloroethane", "calc_charging": -1.862, "d_calc_h": 0.7061719006034619, "d_h_conf": 0.03406682640418717, "d_vdw": 0.024, "d_expt": 0.1, "h_solv": -10.86380956066878, "d_calc_s (cal/mol.K)": 2.3705085153020264, "expt": -2.37, "calc_vdw": 1.329, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": -0.534, "PubChemID": 6591, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.293536812758006}, "mobley_9414831": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methylnaphthalene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1168133132420229, "d_h_solv": 0.7063385369237543, "smiles": "Cc1cccc2c1cccc2", "calc_h": -15.809018828893386, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "1-methylnaphthalene", "calc_charging": -4.602, "d_calc_h": 0.7042528045703396, "d_h_conf": 0.05500393301373876, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -15.929872295743197, "d_calc_s (cal/mol.K)": 2.3643627630164823, "expt": -2.44, "calc_vdw": 1.39, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -3.212, "PubChemID": 7002, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.2506081800885}, "mobley_6102880": {"d_charging": 0.011, "expt_reference": "SAMPL4_Guthrie", "nickname": " diphenyl ether", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.33406980967333977, "d_h_solv": 0.7127883626017054, "smiles": "c1ccc(cc1)Oc2ccccc2", "calc_h": -14.68310615507653, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "diphenyl ether", "calc_charging": -4.598, "d_calc_h": 0.7103242195902594, "d_h_conf": 0.06417872890333848, "d_vdw": 0.032, "d_expt": 0.69, "h_solv": -15.002646556948132, "d_calc_s (cal/mol.K)": 2.385166751553336, "expt": -2.87, "calc_vdw": 1.788, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aromatic"], "calc": -2.81, "PubChemID": 7583, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.822593174833244}, "mobley_4218209": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " 4-methoxyaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2678254707992324, "d_h_solv": 0.7029812253968102, "smiles": "COc1ccc(cc1)N", "calc_h": -19.806355432301643, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "4-methoxyaniline", "calc_charging": -8.043, "d_calc_h": 0.7010337025604098, "d_h_conf": 0.052531655649154914, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -20.07369832446184, "d_calc_s (cal/mol.K)": 2.3534305489437113, "expt": -7.48, "calc_vdw": 1.027, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "primary amine", "primary aromatic amine", "aromatic"], "calc": -7.016, "PubChemID": 7732, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.899062325345106}, "mobley_4587267": {"d_charging": 0.079, "expt_reference": "SAMPL4_Guthrie", "nickname": " mannitol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 10.483382657632589, "d_h_solv": 0.7047755456817006, "smiles": "C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O", "calc_h": -34.207386910376954, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.085, "iupac": "(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol", "calc_charging": -17.759, "d_calc_h": 0.6949141290014836, "d_h_conf": 0.1282529144991758, "d_vdw": 0.031, "d_expt": 0.32, "h_solv": -44.69312243085486, "d_calc_s (cal/mol.K)": 2.3481244770815373, "expt": -23.62, "calc_vdw": -0.403, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol", "secondary alcohol", "1,2-diol"], "calc": -18.162, "PubChemID": 6251, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -53.81649139821216}, "mobley_6497672": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " but-2-enal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11860671814302998, "d_h_solv": 0.7040049407856657, "smiles": "C/C=C/C=O", "calc_h": -12.645583533538229, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "but-2-enal", "calc_charging": -5.506, "d_calc_h": 0.7028243497988723, "d_h_conf": 0.04029136468821304, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -12.770154999638303, "d_calc_s (cal/mol.K)": 2.3584390088987592, "expt": -4.22, "calc_vdw": 2.165, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "alkene"], "calc": -3.341, "PubChemID": 447466, "notes": ["Renamed mobley_6497672 from but-2-enal to (E)-but-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -31.20772608934506}, "mobley_4506634": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 2-bromo-2-chloro-1,1,1-trifluoro-ethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08874934616971283, "d_h_solv": 0.7039037014578504, "smiles": "[C@@H](C(F)(F)F)(Cl)Br", "calc_h": -9.233163199374758, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-bromo-2-chloro-1,1,1-trifluoro-ethane", "calc_charging": -1.55, "d_calc_h": 0.7030191027212401, "d_h_conf": 0.033877279365263906, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -9.332490804968808, "d_calc_s (cal/mol.K)": 2.3591991834402544, "expt": -0.11, "calc_vdw": 1.757, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "alkyl bromide"], "calc": 0.206, "PubChemID": 445258, "notes": ["Renamed mobley_4506634 from 2-bromo-2-chloro-1,1,1-trifluoro-ethane to (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -31.659108500334593}, "mobley_1592519": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " ethyl hexanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2551707872643969, "d_h_solv": 0.710183775438409, "smiles": "CCCCCC(=O)OCC", "calc_h": -17.406382021090394, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "ethyl hexanoate", "calc_charging": -5.351, "d_calc_h": 0.7074167353269729, "d_h_conf": 0.06666477153432276, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -17.663542583804507, "d_calc_s (cal/mol.K)": 2.3752675463323896, "expt": -2.23, "calc_vdw": 2.422, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -2.929, "PubChemID": 31265, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -48.55737722988561}, "mobley_2457863": {"d_charging": 0.025, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methoxyphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5659373476948089, "d_h_solv": 0.7092424861442839, "smiles": "COc1cccc(c1)O", "calc_h": -18.609570476379304, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.036, "iupac": "3-methoxyphenol", "calc_charging": -8.075, "d_calc_h": 0.7073844785946899, "d_h_conf": 0.052435385291304246, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -19.171025195112485, "d_calc_s (cal/mol.K)": 2.375649628913519, "expt": -7.66, "calc_vdw": 1.106, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aromatic"], "calc": -6.969, "PubChemID": 9007, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.04266468683315}, "mobley_4465023": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " (Z)-1,2-dichloroethylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.008449138931217594, "d_h_solv": 0.7045221713940366, "smiles": "C(=C\\Cl)\\Cl", "calc_h": -8.429500729567735, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "(Z)-1,2-dichloroethylene", "calc_charging": -0.774, "d_calc_h": 0.7039440260979858, "d_h_conf": 0.02630089426371075, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -8.436027787682832, "d_calc_s (cal/mol.K)": 2.3619925617479978, "expt": -1.17, "calc_vdw": 1.931, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "alkene"], "calc": 1.156, "PubChemID": 643833, "notes": ["Renamed mobley_4465023 from (Z)-1,2-dichloroethylene to (Z)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -32.149926981612396}, "mobley_6619554": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " ethyl pentanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3058236717456488, "d_h_solv": 0.7001690054634068, "smiles": "CCCCC(=O)OCC", "calc_h": -16.364874637602043, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "ethyl pentanoate", "calc_charging": -5.333, "d_calc_h": 0.6979010888180044, "d_h_conf": 0.059639608972926146, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -16.67137813699992, "d_calc_s (cal/mol.K)": 2.3430798005239604, "expt": -2.49, "calc_vdw": 2.223, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.11, "PubChemID": 10882, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.45706737414739}, "mobley_994483": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " bromoethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07387946546774768, "d_h_solv": 0.6942815720633854, "smiles": "CCBr", "calc_h": -7.611614084584289, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.019, "iupac": "bromoethane", "calc_charging": -1.131, "d_calc_h": 0.6934586584480725, "d_h_conf": 0.03125735072550347, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -7.690275407421648, "d_calc_s (cal/mol.K)": 2.326744588649428, "expt": -0.74, "calc_vdw": 1.618, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide"], "calc": 0.487, "PubChemID": 6332, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -27.16288473783092}, "mobley_1857976": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2-dichloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08498768649019056, "d_h_solv": 0.697996258972869, "smiles": "C(CCl)Cl", "calc_h": -9.321723944725818, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "1,2-dichloroethane", "calc_charging": -2.072, "d_calc_h": 0.6970901659194985, "d_h_conf": 0.034108840836134094, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -9.40503855693366, "d_calc_s (cal/mol.K)": 2.339112557695786, "expt": -1.79, "calc_vdw": 1.709, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": -0.363, "PubChemID": 11, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.047707344376384}, "mobley_4338603": {"d_charging": 0.019, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " 6-chlorouracil", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.25883949235078596, "d_h_solv": 0.6951624232283465, "smiles": "c1c(=O)[nH]c(=O)[nH]c1Cl", "calc_h": -29.13103369935925, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "6-chlorouracil", "calc_charging": -14.062, "d_calc_h": 0.6937059276202633, "d_h_conf": 0.04486030975428661, "d_vdw": 0.024, "d_expt": 1.22, "h_solv": -29.394678034423844, "d_calc_s (cal/mol.K)": 2.3290231050685937, "expt": -15.83, "calc_vdw": -1.066, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "oxo(het)arene", "aromatic", "heterocyclic"], "calc": -15.128, "PubChemID": 73272, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.96640516303623}, "mobley_8449031": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " N,N-diethylethanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.0020721596455081266, "d_h_solv": 0.7074245302481829, "smiles": "CCN(CC)CC", "calc_h": -16.936947855299877, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "N,N-diethylethanamine", "calc_charging": -4.276, "d_calc_h": 0.705308457978966, "d_h_conf": 0.05652575807270226, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -16.929302794818376, "d_calc_s (cal/mol.K)": 2.367614956436186, "expt": -3.22, "calc_vdw": 2.321, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)"], "calc": -1.955, "PubChemID": 8471, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -50.2496993302025}, "mobley_1352110": {"d_charging": 0.014, "expt_reference": "10.1021/jp806724u", "nickname": " pebulate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.40246223496015954, "d_h_solv": 0.7112871387631011, "smiles": "CCCCN(CC)C(=O)SCCC", "calc_h": -21.298235998167, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": 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"expt_reference": "10.1021/jp806724u", "nickname": " propanil", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.272679193608076, "d_h_solv": 0.7045387915308641, "smiles": "CCC(=O)Nc1ccc(c(c1)Cl)Cl", "calc_h": -23.57316265125519, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "N-(3,4-dichlorophenyl)propanimidic acid", "calc_charging": -10.495, "d_calc_h": 0.7019411584186465, "d_h_conf": 0.06192119726890655, "d_vdw": 0.034, "d_expt": 1.93, "h_solv": -24.849225055512267, "d_calc_s (cal/mol.K)": 2.358141644677715, "expt": -7.78, "calc_vdw": 1.086, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "secondary carboxylic acid amide", "aromatic"], "calc": -9.409, "PubChemID": 4933, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from propanil to N-(3,4-dichlorophenyl)propanimidic acid for 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"calc_s (cal/mol.K)": -30.99378208777917}, "mobley_4678740": {"d_charging": 0.006, "expt_reference": "10.1021/jm070549+", "nickname": " m-bis(trifluoromethyl)benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3152549967368749, "d_h_solv": 0.6989934861078292, "smiles": "c1cc(cc(c1)C(F)(F)F)C(F)(F)F", "calc_h": -10.762796761682694, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "m-bis(trifluoromethyl)benzene", "calc_charging": -3.367, "d_calc_h": 0.6969907877379005, "d_h_conf": 0.05460468985691927, "d_vdw": 0.03, "d_expt": 0.2, "h_solv": -11.087521217177537, "d_calc_s (cal/mol.K)": 2.340029647219547, "expt": 1.07, "calc_vdw": 3.027, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "aromatic"], "calc": -0.34, "PubChemID": 223106, "notes": ["Topology and coordinate files re-generated 10/9/13 from original .mol2 files.", "Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from m-bis(trifluoromethyl)benzene to 1,3-bis(trifluoromethyl)benzene for better handling/standardization.", "Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.\n"], "calc_s (cal/mol.K)": -34.958231634018766}, "mobley_2913224": {"d_charging": 0.018, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " acetylsalicylic acid", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.0936768806676875, "d_h_solv": 0.7152807817440516, "smiles": "CC(=O)Oc1ccccc1C(=O)O", "calc_h": -23.91420976394329, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.036, "iupac": "acetylsalicylic acid", "calc_charging": -9.99, "d_calc_h": 0.7131250453006545, "d_h_conf": 0.07698327229482706, "d_vdw": 0.031, "d_expt": 0.18, "h_solv": -25.00785905161927, "d_calc_s (cal/mol.K)": 2.3948788987189413, 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1.468, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "aromatic"], "calc": -4.554, "PubChemID": 10722, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.191865280100984}, "mobley_2043882": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " 1-cyclohexylethanone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.22600683499301608, "d_h_solv": 0.6935583060896121, "smiles": "CC(=O)C1CCCCC1", "calc_h": -17.683389479389007, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "1-cyclohexylethanone", "calc_charging": -5.335, "d_calc_h": 0.691231742611188, "d_h_conf": 0.057781232072540926, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -17.91481633325079, "d_calc_s (cal/mol.K)": 2.320732950970679, "expt": -3.9, "calc_vdw": 1.332, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -4.003, "PubChemID": 13207, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.88425114670135}, "mobley_4059279": {"d_charging": 0.017, "expt_reference": "10.1139/v91-2", "nickname": " 1,4-dimethylpiperazine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1074551932972222, "d_h_solv": 0.7031125017064415, "smiles": "CN1CCN(CC1)C", "calc_h": -24.48023378292237, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "1,4-dimethylpiperazine", "calc_charging": -8.418, "d_calc_h": 0.7007601303907518, "d_h_conf": 0.0589971762114111, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -24.59840420777305, "d_calc_s (cal/mol.K)": 2.352659665401002, "expt": -7.58, "calc_vdw": 0.544, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)", "heterocyclic"], "calc": -7.874, "PubChemID": 7818, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -55.69758102606866}, "mobley_2960202": {"d_charging": 0.004, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20973557409482863, "d_h_solv": 0.7099392180228657, "smiles": "c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2", "calc_h": -18.794972244179007, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.043, "iupac": "1,2,3,4,7,8-hexachlorodibenzo-p-dioxin", "calc_charging": -1.198, "d_calc_h": 0.7070923020999639, "d_h_conf": 0.06504326910930781, "d_vdw": 0.043, "d_expt": 1.0, "h_solv": -19.011844129808548, "d_calc_s (cal/mol.K)": 2.375980421726757, "expt": -3.71, "calc_vdw": -0.68, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -1.878, "PubChemID": 38251, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -56.73980293201076}, "mobley_2178600": {"d_charging": 0.004, "expt_reference": "10.1039/P29900000291", "nickname": " 1-chloro-pentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.14803005577095346, "d_h_solv": 0.7111912650192066, "smiles": "CCCCCCl", "calc_h": -8.842081453864012, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "1-chloro-pentane", "calc_charging": -1.214, "d_calc_h": 0.709650678908686, "d_h_conf": 0.05265936493188606, "d_vdw": 0.025, "d_expt": 0.2, "h_solv": -9.002620798650694, "d_calc_s (cal/mol.K)": 2.381656548274862, "expt": -0.1, "calc_vdw": 2.298, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 1.084, "PubChemID": 10977, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -33.292240328237504}, "mobley_6988468": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 2-ethylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.15053907391836355, "d_h_solv": 0.7057435471215528, "smiles": "CCc1ccccn1", "calc_h": -15.896440589274789, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2-ethylpyridine", "calc_charging": -4.96, "d_calc_h": 0.7036809408504843, "d_h_conf": 0.05443293301434798, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -16.049329671404116, "d_calc_s (cal/mol.K)": 2.36202512551735, "expt": -4.33, "calc_vdw": 1.65, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.31, "PubChemID": 7523, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.21512859055774}, "mobley_550662": {"d_charging": 0.023, "expt_reference": "10.1021/ja00802a021", "nickname": " 1,1,1-trimethoxyethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5662835156573504, "d_h_solv": 0.7150981306434586, "smiles": "CC(OC)(OC)OC", "calc_h": -16.57283636907414, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "1,1,1-trimethoxyethane", "calc_charging": -5.541, "d_calc_h": 0.7117045400556173, "d_h_conf": 0.07047447049475676, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -17.144909742880863, "d_calc_s (cal/mol.K)": 2.3899534807540155, "expt": -4.42, "calc_vdw": 1.841, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["orthocarboxylic acid derivative", "orthoester"], "calc": -3.7, "PubChemID": 15050, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.175704742827904}, "mobley_8260524": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " prop-1-yne", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.02732882627123444, "d_h_solv": 0.7094947555553082, "smiles": "CC#C", "calc_h": -7.658188525436344, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.016, "iupac": "prop-1-yne", "calc_charging": -0.818, "d_calc_h": 0.7088100511081453, "d_h_conf": 0.028435345320246833, "d_vdw": 0.016, "d_expt": 0.6, "h_solv": -7.684666988232556, "d_calc_s (cal/mol.K)": 2.3779661662144718, "expt": -0.48, "calc_vdw": 0.883, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyne"], "calc": 0.065, "PubChemID": 6335, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -25.90370124244959}, "mobley_3572203": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " pentyl propanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2480107596394858, "d_h_solv": 0.7036792392675717, "smiles": "CCCCCOC(=O)CC", "calc_h": -16.95369300823222, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "pentyl propanoate", "calc_charging": -4.594, "d_calc_h": 0.7007044329265513, "d_h_conf": 0.06937648780793666, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -17.196004429624264, "d_calc_s (cal/mol.K)": 2.3527790631078997, "expt": -2.11, "calc_vdw": 2.418, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -2.176, "PubChemID": 12217, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -49.564625216274436}, "mobley_2782339": {"d_charging": 0.016, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " phthalimide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.26561488332068717, "d_h_solv": 0.7029576083453091, "smiles": "c1ccc2c(c1)C(=O)NC2=O", "calc_h": -25.304846734266903, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "phthalimide", "calc_charging": -11.403, "d_calc_h": 0.7011931081541022, "d_h_conf": 0.051735511397718814, "d_vdw": 0.027, "d_expt": 0.5, "h_solv": -25.584779463183853, "d_calc_s (cal/mol.K)": 2.354110461920589, "expt": -9.61, "calc_vdw": -0.423, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid imide, N-unsubstituted", "aromatic", "heterocyclic"], "calc": -11.825, "PubChemID": 6809, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.21162748370587}, "mobley_7176290": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " 3-nitrophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.22912075407855906, "d_h_solv": 0.7057379334148234, "smiles": "c1cc(cc(c1)O)[N+](=O)[O-]", "calc_h": -19.95541085809964, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "3-nitrophenol", "calc_charging": -7.541, "d_calc_h": 0.7041917399219421, "d_h_conf": 0.050590889198955526, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -20.198367259140735, "d_calc_s (cal/mol.K)": 2.3641581493341115, "expt": -9.62, "calc_vdw": -0.347, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "nitro", "aromatic"], "calc": -7.889, "PubChemID": 11137, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.47094032567379}, "mobley_2023925": {"d_charging": 0.017, "expt_reference": "10.1021/ct050097l", "nickname": " isoflurane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7459062307166893, "d_h_solv": 0.6971140559076097, "smiles": "[C@@H](C(F)(F)F)(OC(F)F)Cl", "calc_h": -10.87757112138388, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane", "calc_charging": -3.845, "d_calc_h": 0.6958040183995465, "d_h_conf": 0.05459602854092511, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -11.633913475950475, "d_calc_s (cal/mol.K)": 2.336053141267117, "expt": 0.1, "calc_vdw": 2.689, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "orthocarboxylic acid derivative"], "calc": -1.156, "PubChemID": 11095291, "notes": ["Renamed mobley_2023925 from 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane to (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -32.60630931203717}, "mobley_9100956": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " methylcyclohexane", "expt_s (cal/K.mol)": -42.1248075, "expt_h": -8.99618584, "h_conf": 0.06636136522330846, "d_h_solv": 0.7171211958736193, "smiles": "CC1CCCCC1", "calc_h": -7.976019504585565, "d_expt_s (cal/K.mol)": 1.61568056, "d_expt_h": 0.478012, "d_calc": 0.026, "iupac": "methylcyclohexane", "calc_charging": 0.018, "d_calc_h": 0.7151639173373777, "d_h_conf": 0.05348360879028801, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -8.042276266884008, "d_calc_s (cal/mol.K)": 2.4002561804357376, "expt": 1.7, "calc_vdw": 1.661, "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 1.679, "PubChemID": 7962, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.383094095541054}, "mobley_6911232": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " methoxyethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.041175765154955746, "d_h_solv": 0.706843323726504, "smiles": "CCOC", "calc_h": -10.524492697153619, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "methoxyethane", "calc_charging": -2.787, "d_calc_h": 0.7057151626581158, "d_h_conf": 0.04054587601698163, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -10.57108807732152, "d_calc_s (cal/mol.K)": 2.368027980969948, "expt": -2.1, "calc_vdw": 2.077, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether"], "calc": -0.71, "PubChemID": 10903, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.91796980430528}, "mobley_3738859": {"d_charging": 0.003, 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0.046676464827420834, "d_h_solv": 0.6968767928039626, "smiles": "CC#N", "calc_h": -10.577661625793553, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.017, "iupac": "acetonitrile", "calc_charging": -3.89, "d_calc_h": 0.6963263425908602, "d_h_conf": 0.024563391183867314, "d_vdw": 0.016, "d_expt": 0.6, "h_solv": -10.633327421107653, "d_calc_s (cal/mol.K)": 2.336185910847309, "expt": -3.88, "calc_vdw": 1.101, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carbonitrile"], "calc": -2.789, "PubChemID": 6342, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -26.123299097077155}, "mobley_9571888": {"d_charging": 0.013, "expt_reference": "10.1021/jp806724u", "nickname": " endosulfan alpha", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.370134615877491, "d_h_solv": 0.6998029988262033, "smiles": "C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "calc_h": -25.82572017554594, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.044, "iupac": "endosulfan alpha", "calc_charging": -8.712, "d_calc_h": 0.6970388807433967, "d_h_conf": 0.06687984338565231, "d_vdw": 0.042, "d_expt": 0.26, "h_solv": -26.217724227828402, "d_calc_s (cal/mol.K)": 2.342533059873179, "expt": -4.23, "calc_vdw": -1.073, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "alkene", "heterocyclic"], "calc": -9.785, "PubChemID": 12309460, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -53.800839092892645}, "mobley_5520946": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " benzenethiol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1203118921205756, "d_h_solv": 0.7077801547558813, "smiles": "c1ccc(cc1)S", "calc_h": -12.316021467908286, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "benzenethiol", "calc_charging": -3.258, "d_calc_h": 0.7064475428745931, "d_h_conf": 0.043271414236347575, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -12.448225501039579, "d_calc_s (cal/mol.K)": 2.370919867899162, "expt": -2.55, "calc_vdw": 1.757, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiol (sulfanyl)", "arylthiol (thiophenol)", "aromatic"], "calc": -1.501, "PubChemID": 7969, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.27375974478714}, "mobley_2881590": {"d_charging": 0.007, "expt_reference": "10.1021/jp806724u", "nickname": " isobutyl nitrate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.13717181208917928, "d_h_solv": 0.7076449390235446, "smiles": "CC(C)CO[N+](=O)[O-]", "calc_h": -13.50019357571, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "isobutyl nitrate", "calc_charging": -2.575, "d_calc_h": 0.705849004243004, "d_h_conf": 0.05133369932182643, "d_vdw": 0.025, "d_expt": 0.1, "h_solv": -13.639643205995485, "d_calc_s (cal/mol.K)": 2.3690347069557376, "expt": -1.88, "calc_vdw": 0.741, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitrate"], "calc": -1.835, "PubChemID": 10974, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.12525096666108}, "mobley_3265457": {"d_charging": 0.045, "expt_reference": "SAMPL4_Guthrie", "nickname": " 2-chlorosyringaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.024275660567547, "d_h_solv": 0.7234529066383519, "smiles": "COc1cc(c(c(c1O)OC)Cl)C=O", "calc_h": -22.983493822237506, "d_expt_s (cal/K.mol)": "Not 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(cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "(E)-1,2-dichloroethylene", "calc_charging": -0.868, "d_calc_h": 0.7028811435635336, "d_h_conf": 0.02556904389539956, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -8.408553878469885, "d_calc_s (cal/mol.K)": 2.3584290763744256, "expt": -0.78, "calc_vdw": 1.892, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "alkene"], "calc": 1.024, "PubChemID": 638186, "notes": ["Renamed mobley_9913368 from (E)-1,2-dichloroethylene to (E)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -31.323544197033225}, "mobley_1563176": {"d_charging": 0.006, "expt_reference": "10.1021/ct050097l", "nickname": " butane-1-thiol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07966904807859829, "d_h_solv": 0.7007094221158229, "smiles": "CCCCS", "calc_h": -9.201452388128018, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "butane-1-thiol", "calc_charging": -2.396, "d_calc_h": 0.6991068693488758, "d_h_conf": 0.04973973706097156, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -9.278839948252655, "d_calc_s (cal/mol.K)": 2.346197223648795, "expt": -0.99, "calc_vdw": 2.222, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiol (sulfanyl)", "alkylthiol"], "calc": -0.174, "PubChemID": 8012, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.278223673077374}, "mobley_4287564": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12479463865746467, "d_h_solv": 0.7101596636435362, "smiles": "Cc1ccccn1", "calc_h": -14.40746614802083, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "2-methylpyridine", "calc_charging": -5.001, "d_calc_h": 0.7084754024160435, "d_h_conf": 0.04884559798742809, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -14.527984238529507, "d_calc_s (cal/mol.K)": 2.3778377416623186, "expt": -4.63, "calc_vdw": 1.5, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.501, "PubChemID": 7975, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.58046670474872}, "mobley_2402487": {"d_charging": 0.014, "expt_reference": "10.1139/v91-2", "nickname": " diethyl propanedioate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6437652265192402, "d_h_solv": 0.715033709082917, "smiles": "CCOC(=O)CC(=O)OCC", "calc_h": -20.388603389765194, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "diethyl propanedioate", "calc_charging": -8.365, "d_calc_h": 0.7126115890067105, "d_h_conf": 0.061714844612417684, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -21.04323515119376, "d_calc_s (cal/mol.K)": 2.3926723818822953, "expt": -6.0, "calc_vdw": 1.649, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -6.716, "PubChemID": 7761, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.85813647414118}, "mobley_8809274": {"d_charging": 0.007, "expt_reference": "10.1039/P29940001777", "nickname": " trifluoromethylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1902720647392151, "d_h_solv": 0.7061576722101774, "smiles": "c1ccc(cc1)C(F)(F)F", "calc_h": -9.931717641286014, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "trifluoromethylbenzene", "calc_charging": -2.993, "d_calc_h": 0.7043226157898679, "d_h_conf": 0.05060409192929554, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -10.126210418909999, "d_calc_s (cal/mol.K)": 2.3640447570782523, "expt": -0.25, "calc_vdw": 2.423, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "aromatic"], "calc": -0.57, "PubChemID": 7368, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.399354825711935}, "mobley_820789": {"d_charging": 0.018, "expt_reference": "10.1021/ct050097l", "nickname": " butyric acid", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.23292435952315, "d_h_solv": 0.7010610908016723, "smiles": "CCCC(=O)O", "calc_h": -20.905089598987615, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "butyric acid", "calc_charging": -10.828, "d_calc_h": 1.0547956529437248, "d_h_conf": 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"Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.495, "PubChemID": 6403, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.85862247059868}, "mobley_8823527": {"d_charging": 0.005, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,3',4',5,5'-pentachloro-biphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1514656152594871, "d_h_solv": 0.7039766078090897, "smiles": "c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl", "calc_h": -14.995640921602899, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.041, "iupac": "1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene", "calc_charging": -2.141, "d_calc_h": 0.70138939466871, "d_h_conf": 0.06149725626583664, "d_vdw": 0.04, "d_expt": 0.13, "h_solv": -15.15108264136697, "d_calc_s (cal/mol.K)": 2.3564873670800934, "expt": -3.61, "calc_vdw": 1.219, "expt_h_reference": "Not 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"10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.039, "PubChemID": 39253, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -48.12725359909023}, "mobley_8785107": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 2,5-dimethyltetrahydrofuran", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.14672997699108276, "d_h_solv": 0.716140189841391, "smiles": "C[C@H]1CC[C@@H](O1)C", "calc_h": -14.014421499048694, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "2,5-dimethyltetrahydrofuran", "calc_charging": -3.395, "d_calc_h": 0.7143160221420424, "d_h_conf": 0.05096295603601612, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -14.169531939213343, "d_calc_s (cal/mol.K)": 2.3975385489164673, "expt": -2.92, "calc_vdw": 1.608, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "heterocyclic"], "calc": -1.787, "PubChemID": 13855, "notes": ["Renamed mobley_8785107 from 2,5-dimethyltetrahydrofuran to (2S,5S)-2,5-dimethyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -41.01097266157537}, "mobley_2659552": {"d_charging": 0.015, "expt_reference": "10.1021/jm070549+", "nickname": " N,N-4-trimethylbenzamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2453571647457037, "d_h_solv": 0.7005191008379774, "smiles": "Cc1ccc(cc1)C(=O)N(C)C", "calc_h": -23.628350837983817, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "N,N-4-trimethylbenzamide", "calc_charging": -9.604, "d_calc_h": 0.6979996366363809, "d_h_conf": 0.060795624345943294, "d_vdw": 0.032, "d_expt": 0.2, "h_solv": -23.87186001981203, "d_calc_s (cal/mol.K)": 2.344043579938281, "expt": -9.76, "calc_vdw": 1.523, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary carboxylic acid amide", "aromatic"], "calc": -8.081, "PubChemID": 84179, "notes": ["Topology and coordinate files re-generated 10/9/13 from original .mol2 files.", "Experimental uncertainty not presently available, so assigned a default value.", "Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.\n"], "calc_s (cal/mol.K)": -52.146070226341834}, "mobley_3053621": {"d_charging": 0.009, "expt_reference": "10.1039/P29900000291", "nickname": " benzene", "expt_s (cal/K.mol)": -28.883875099999997, "expt_h": -7.59561068, "h_conf": 0.10963551534525369, "d_h_solv": 0.7039612431254725, "smiles": "c1ccccc1", "calc_h": -10.908119980582342, "d_expt_s (cal/K.mol)": 0.19598491999999998, "d_expt_h": 0.0478012, "d_calc": 0.023, "iupac": "benzene", "calc_charging": -2.708, "d_calc_h": 0.7027503224187486, "d_h_conf": 0.041793633760016956, "d_vdw": 0.021, "d_expt": 0.2, "h_solv": -11.000978925742642, "d_calc_s (cal/mol.K)": 2.3582981721375926, "expt": -0.9, "calc_vdw": 1.902, "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.806, "PubChemID": 241, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -33.882676439987726}, "mobley_9055303": {"d_charging": 0.0, "expt_reference": "10.1039/P29900000291", "nickname": " methane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0066176772169061785, "d_h_solv": 0.7011786046252293, "smiles": "C", "calc_h": -3.989936477422816, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.006, "iupac": "methane", "calc_charging": 0.003, "d_calc_h": 0.7008367724424586, "d_h_conf": 0.018629139986723626, "d_vdw": 0.006, "d_expt": 0.2, "h_solv": -3.996583080212638, "d_calc_s (cal/mol.K)": 2.3507041943843627, "expt": 2.0, "calc_vdw": 2.443, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.446, "PubChemID": 297, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -21.58623671783604}, "mobley_3187514": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2584352633875844, "d_h_solv": 0.6982413191607486, "smiles": "Cc1ccccc1N", "calc_h": -18.094785537101416, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "2-methylaniline", "calc_charging": -6.789, "d_calc_h": 0.6966443559248411, "d_h_conf": 0.04847832855405536, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -18.345150741534706, "d_calc_s (cal/mol.K)": 2.338580253229223, "expt": -5.53, "calc_vdw": 1.463, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aromatic"], "calc": -5.325, "PubChemID": 7242, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.830070558783895}, "mobley_6175884": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 4-methylbenzaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16502385567412595, "d_h_solv": 0.7019414343967462, "smiles": "Cc1ccc(cc1)C=O", "calc_h": -16.833380297881376, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "4-methylbenzaldehyde", "calc_charging": -6.596, "d_calc_h": 0.7000550225749148, "d_h_conf": 0.05186053946199498, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -16.999526805646255, "d_calc_s (cal/mol.K)": 2.3500098345536338, "expt": -4.27, "calc_vdw": 1.582, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "aromatic"], "calc": -5.014, "PubChemID": 7725, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.6423957668334}, "mobley_2925352": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " p-cresol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09638172902548409, "d_h_solv": 0.7024278372850953, "smiles": "Cc1ccc(cc1)O", "calc_h": -17.45848758327338, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "p-cresol", "calc_charging": -7.064, "d_calc_h": 0.7007174874027833, "d_h_conf": 0.049011816548143586, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -17.55750548062582, "d_calc_s (cal/mol.K)": 2.352370928355033, "expt": -6.13, "calc_vdw": 1.486, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or 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["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.72623236759504}, "mobley_2390199": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " heptan-4-one", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.29389117389698727, "d_h_solv": 0.7153181840123677, "smiles": "CCCC(=O)CCC", "calc_h": -14.88183441903493, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "heptan-4-one", "calc_charging": -5.254, "d_calc_h": 0.7133181808337404, "d_h_conf": 0.05647239035427801, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -15.182349215485543, "d_calc_s (cal/mol.K)": 2.3945958632906543, "expt": -2.92, "calc_vdw": 2.55, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -2.704, "PubChemID": 31246, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.84465678026138}, "mobley_1760914": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " 1-chloro-2-methyl-benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16374328862971319, "d_h_solv": 0.7132957548938423, "smiles": "Cc1ccccc1Cl", "calc_h": -11.33307847530159, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "1-chloro-2-methyl-benzene", "calc_charging": -2.232, "d_calc_h": 0.7117615434376333, "d_h_conf": 0.04680161201524521, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -11.492460859431079, "d_calc_s (cal/mol.K)": 2.388976921190504, "expt": -1.14, "calc_vdw": 1.759, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.473, "PubChemID": 7238, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.424881688081804}, "mobley_4043951": {"d_charging": 0.002, "expt_reference": "10.1021/ct050097l", "nickname": " pent-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11623815802681453, "d_h_solv": 0.6974941919611283, "smiles": "CCCC=C", "calc_h": -6.673620183784806, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "pent-1-ene", "calc_charging": -0.325, "d_calc_h": 0.6959753338021581, "d_h_conf": 0.04616386849559145, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -6.788276058485722, "d_calc_s (cal/mol.K)": 2.3354786532216103, "expt": 1.68, "calc_vdw": 2.857, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.532, "PubChemID": 8004, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.87580138784104}, "mobley_1396156": {"d_charging": 0.003, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " pentachloronitrobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.19321539517114916, "d_h_solv": 0.6966288456583773, "smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O", "calc_h": -14.457924052610906, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "pentachloronitrobenzene", "calc_charging": -0.857, "d_calc_h": 0.6949376846648365, "d_h_conf": 0.04887813350179553, "d_vdw": 0.035, "d_expt": 0.25, "h_solv": -14.647850994448131, "d_calc_s (cal/mol.K)": 2.3337866860612593, "expt": -5.22, "calc_vdw": -0.427, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "nitro", "aromatic"], "calc": -1.284, "PubChemID": 6720, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.18555778169011}, "mobley_1903702": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " butan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.14637048477471626, "d_h_solv": 0.7018582215619766, "smiles": "CC[C@H](C)O", "calc_h": -15.064446680084075, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "butan-2-ol", "calc_charging": -5.1, "d_calc_h": 0.7005487913222036, "d_h_conf": 0.04954568129939337, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -15.221030067172132, "d_calc_s (cal/mol.K)": 2.3511478391479, "expt": -4.62, "calc_vdw": 1.955, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -3.145, "PubChemID": 6568, "notes": ["Renamed mobley_1903702 from butan-2-ol to (2S)-butan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -39.97802005730027}, "mobley_5747188": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methyl-2-nitro-benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12894775425450966, "d_h_solv": 0.6993061635642276, "smiles": "Cc1ccccc1[N+](=O)[O-]", "calc_h": -14.834426268633251, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1-methyl-2-nitro-benzene", "calc_charging": -3.723, "d_calc_h": 0.6978812787294624, "d_h_conf": 0.04946745950446857, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -14.988339717649355, "d_calc_s (cal/mol.K)": 2.3425884722043375, "expt": -3.58, "calc_vdw": 0.589, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro", "aromatic"], "calc": -3.133, "PubChemID": 6944, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.2467760141984}, "mobley_7393673": {"d_charging": 0.013, "expt_reference": "10.1139/v92-210", "nickname": " methyl 4-methoxybenzoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2127727829212628, "d_h_solv": 0.7097149201733988, "smiles": "COc1ccc(cc1)C(=O)OC", "calc_h": -19.524985303687572, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "methyl 4-methoxybenzoate", "calc_charging": -7.417, "d_calc_h": 0.7074883067696701, "d_h_conf": 0.057678499314410124, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -19.735214879982465, "d_calc_s (cal/mol.K)": 2.375507337391914, "expt": -5.33, "calc_vdw": 0.955, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "carboxylic acid ester", "aromatic"], "calc": -6.462, "PubChemID": 8499, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.81346739455835}, "mobley_929676": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1-bromohexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12940893911850856, "d_h_solv": 0.704376672606406, "smiles": "CCCCCCBr", "calc_h": -10.423688151935494, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1-bromohexane", "calc_charging": -1.07, "d_calc_h": 0.7026153928696569, "d_h_conf": 0.059705654809140224, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -10.550517801737469, "d_calc_s (cal/mol.K)": 2.3584540902618514, "expt": 0.18, "calc_vdw": 2.146, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide"], "calc": 1.076, "PubChemID": 8101, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.57014305529262}, "mobley_9883303": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methylhexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.116279354068613, "d_h_solv": 0.7060947806262002, "smiles": "CCC[C@H](C)CC", "calc_h": -8.064730773065094, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "3-methylhexane", "calc_charging": 0.013, "d_calc_h": 0.7039160768199986, "d_h_conf": 0.05820468713923537, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -8.185963179995637, "d_calc_s (cal/mol.K)": 2.3628131520354234, "expt": 2.71, "calc_vdw": 2.797, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.81, "PubChemID": 11507, "notes": ["Renamed mobley_9883303 from 3-methylhexane to (3R)-3-methylhexane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -36.47402573558643}, "mobley_9185328": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " propan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.394879744433189, "d_h_solv": 0.6989781282704439, "smiles": "CCCN", "calc_h": -13.200042584554467, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "propan-1-amine", "calc_charging": -4.921, "d_calc_h": 0.6976865872206661, "d_h_conf": 0.04431869765414624, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -13.597806804304216, "d_calc_s (cal/mol.K)": 2.3413234758686303, "expt": -4.39, "calc_vdw": 1.868, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -3.053, "PubChemID": 7852, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.03334759199888}, "mobley_3761215": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1,1-trichloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.062033058786531405, "d_h_solv": 0.7038282461963492, "smiles": "CC(Cl)(Cl)Cl", "calc_h": -8.51141153743265, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "1,1,1-trichloroethane", "calc_charging": -1.122, "d_calc_h": 0.702939300576714, "d_h_conf": 0.03324509376311387, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -8.575157905231187, "d_calc_s (cal/mol.K)": 2.3588243669807487, "expt": -0.19, "calc_vdw": 1.627, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 0.505, "PubChemID": 6278, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.241192478392257}, "mobley_2484519": {"d_charging": 0.009, "expt_reference": "10.1021/jm070549+", "nickname": " benzyl chloride", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0659179468359151, "d_h_solv": 0.7073485189075451, "smiles": "c1ccc(cc1)CCl", "calc_h": -12.170474938548068, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "benzyl chloride", "calc_charging": -3.454, "d_calc_h": 0.7058597008919159, "d_h_conf": 0.04683241288108322, "d_vdw": 0.025, "d_expt": 0.2, "h_solv": -12.244131564079193, "d_calc_s (cal/mol.K)": 2.369196390108277, "expt": -1.93, "calc_vdw": 1.712, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "aromatic"], "calc": -1.742, "PubChemID": 7503, "notes": ["Topology and coordinate files re-generated 10/9/13 from original .mol2 files.", "Experimental uncertainty not presently available, so assigned a default value.", "Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.\n"], "calc_s (cal/mol.K)": -34.97727633254425}, "mobley_3047364": {"d_charging": 0.022, "expt_reference": "10.1021/jp806724u", "nickname": " ametryne", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.876640111931823, "d_h_solv": 0.7052661887440295, "smiles": "CCNc1nc(nc(n1)SC)NC(C)C", "calc_h": -30.09771250099766, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.043, "iupac": "2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine", "calc_charging": -11.206, "d_calc_h": 0.7014851615392094, "d_h_conf": 0.07490295851993346, "d_vdw": 0.037, "d_expt": 0.45, "h_solv": -31.981250897301635, "d_calc_s (cal/mol.K)": 2.3572089349324883, "expt": -7.65, "calc_vdw": 0.654, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether", "secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aromatic", "heterocyclic"], "calc": -10.552, "PubChemID": 13263, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from ametryn to 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine for better handling/standardization."], "calc_s (cal/mol.K)": -65.55664095588683}, "mobley_9139060": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 1,4-dimethylcyclohexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09719911826811235, "d_h_solv": 0.70315082488568, "smiles": "CC1CCC(CC1)C", "calc_h": -9.382106622246283, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1,4-dimethylcyclohexane", "calc_charging": 0.018, "d_calc_h": 0.7007639266537944, "d_h_conf": 0.058316351798995414, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -9.479029996336811, "d_calc_s (cal/mol.K)": 2.352385475051878, "expt": 2.11, "calc_vdw": 1.901, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 1.918, "PubChemID": 11523, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.900743324656325}, "mobley_8614858": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " heptane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23453445471191262, "d_h_solv": 0.7062887853575394, "smiles": "CCCCCCC", "calc_h": -7.629585471297105, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "heptane", "calc_charging": 0.009, "d_calc_h": 0.7038690811622383, "d_h_conf": 0.0685523044174747, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -7.87427327578976, "d_calc_s (cal/mol.K)": 2.362524711683672, "expt": 2.67, "calc_vdw": 2.916, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.925, "PubChemID": 8900, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.40025313197084}, "mobley_8765203": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " isoprene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.10213458749847686, "d_h_solv": 0.7094662057274164, "smiles": "CC(=C)C=C", "calc_h": -7.149054986384726, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "isoprene", "calc_charging": -1.043, "d_calc_h": 0.7082341069199856, "d_h_conf": 0.0407812611239432, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -7.054215087813044, "d_calc_s (cal/mol.K)": 2.3765746082761208, "expt": 0.68, "calc_vdw": 2.867, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 1.824, "PubChemID": 6557, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.095773893626454}, "mobley_5708811": {"d_charging": 0.018, "expt_reference": "10.1021/jp806724u", "nickname": " dicamba", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.68356777693911, "d_h_solv": 0.7122280138110709, "smiles": "COc1c(ccc(c1C(=O)O)Cl)Cl", "calc_h": -22.379095928698007, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.038, "iupac": "dicamba", "calc_charging": -9.193, "d_calc_h": 0.7100932555128079, "d_h_conf": 0.05619776379206755, "d_vdw": 0.033, "d_expt": 1.93, "h_solv": -23.066887301608755, "d_calc_s (cal/mol.K)": 2.3850722672114695, "expt": -9.86, "calc_vdw": 0.535, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "aryl chloride", "carboxylic acid", "aromatic"], "calc": -8.658, "PubChemID": 3030, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.020781246681224}, "mobley_8885088": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " cyclopentene", "expt_s (cal/K.mol)": -28.472784779999998, "expt_h": -6.1424541999999995, "h_conf": 0.057203916593360445, "d_h_solv": 0.7047676349310416, "smiles": "C1CC=CC1", "calc_h": -7.9483046840887255, "d_expt_s (cal/K.mol)": 2.4378612, "d_expt_h": 0.7170179999999999, "d_calc": 0.02, "iupac": "cyclopentene", "calc_charging": -0.561, "d_calc_h": 0.7035662803818439, "d_h_conf": 0.04050125003329152, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -8.012219899300542, "d_calc_s (cal/mol.K)": 2.3607261077230266, "expt": 0.56, "calc_vdw": 1.79, "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 1.23, "PubChemID": 8882, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.784184752938877}, "mobley_8798016": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " pyridine-4-carbaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20472980195332438, "d_h_solv": 0.7021287731880763, "smiles": "c1cnccc1C=O", "calc_h": -19.036570660746293, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "pyridine-4-carbaldehyde", "calc_charging": -8.15, "d_calc_h": 0.70094615294227, "d_h_conf": 0.04331077162467371, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -19.227192973701936, "d_calc_s (cal/mol.K)": 2.352728397143843, "expt": -7.0, "calc_vdw": 0.812, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "aromatic", "heterocyclic"], "calc": -7.338, "PubChemID": 13389, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.23719825841454}, "mobley_6081058": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " oct-2-enal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20664933127067692, "d_h_solv": 0.705031021218146, "smiles": "CCCCC/C=C/C=O", "calc_h": -15.444440122100787, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "oct-2-enal", "calc_charging": -5.386, "d_calc_h": 0.7026748194360266, "d_h_conf": 0.06272940499990749, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -15.656149502153314, "d_calc_s (cal/mol.K)": 2.358929860463788, "expt": -3.43, "calc_vdw": 2.68, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "alkene"], "calc": -2.706, "PubChemID": 16900, "notes": ["Renamed mobley_6081058 from oct-2-enal to (E)-oct-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -42.7249375217199}, "mobley_2518989": {"d_charging": 0.052, "expt_reference": "10.1021/jp806724u", "nickname": " dialifor", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.8755802658887086, "d_h_solv": 0.713617412768003, "smiles": "CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O", "calc_h": -36.24389603379859, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.072, "iupac": "dialifor", "calc_charging": -18.133, "d_calc_h": 0.702677869515942, "d_h_conf": 0.13376096047281683, "d_vdw": 0.049, "d_expt": 1.93, "h_solv": -39.11964980417141, "d_calc_s (cal/mol.K)": 2.369132931809803, "expt": -5.74, "calc_vdw": 1.618, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "carboxylic acid imide, N-substituted", "thiophosphoric acid ester", "aromatic", "heterocyclic"], "calc": -16.515, "PubChemID": 25146, "notes": ["Renamed mobley_2518989 from 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione to 2-[(1S)-2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl]isoindoline-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -66.17104153546401}, "mobley_1527293": {"d_charging": 0.032, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " flurbiprofen", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 4.922432648493282, "d_h_solv": 1.108059120210631, "smiles": "C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O", "calc_h": -27.969898859406385, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.05, "iupac": "flurbiprofen", "calc_charging": -15.544, "d_calc_h": 0.8615515996790027, "d_h_conf": 0.9821322245592765, "d_vdw": 0.038, "d_expt": 0.16, "h_solv": -32.889600874356276, "d_calc_s (cal/mol.K)": 2.894520378385685, "expt": -8.42, "calc_vdw": 1.591, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl fluoride", "carboxylic acid", "aromatic"], "calc": -13.953, "PubChemID": 3394, "notes": ["Renamed mobley_1527293 from flurbiprofen to (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -47.0129091377038}, "mobley_5977084": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1313866925099502, "d_h_solv": 0.7049287872487875, "smiles": "Cc1cccnc1", "calc_h": -13.982597763762897, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "3-methylpyridine", "calc_charging": -4.63, "d_calc_h": 0.7033191405154408, "d_h_conf": 0.047339447108292854, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -14.111936815934797, "d_calc_s (cal/mol.K)": 2.360433748167941, "expt": -4.77, "calc_vdw": 1.409, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.221, "PubChemID": 7970, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.094575763082}, "mobley_1636752": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " methanol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.028144599471263517, "d_h_solv": 0.703165437723642, "smiles": "CO", "calc_h": -11.626304032224652, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.017, "iupac": "methanol", "calc_charging": -5.141, "d_calc_h": 0.7027407772760846, "d_h_conf": 0.022435770142286173, "d_vdw": 0.013, "d_expt": 0.6, "h_solv": -11.663557313556968, "d_calc_s (cal/mol.K)": 2.35769367994642, "expt": -5.1, "calc_vdw": 1.65, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -3.491, "PubChemID": 887, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -27.28594342520427}, "mobley_6060301": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " hexan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4655098741650641, "d_h_solv": 0.7081282202104455, "smiles": "CCCCCCN", "calc_h": -16.54948994850747, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "hexan-1-amine", "calc_charging": -4.979, "d_calc_h": 0.705599395664024, "d_h_conf": 0.06751702212626075, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -17.015813585137384, "d_calc_s (cal/mol.K)": 2.3687300464697243, "expt": -3.95, "calc_vdw": 2.206, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -2.772, "PubChemID": 8102, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.20992771593987}, "mobley_3378420": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " nonan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4111640384811178, "d_h_solv": 0.7058640715926584, "smiles": "CCCCCCCCCO", "calc_h": -17.269272567851658, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "nonan-1-ol", "calc_charging": -5.153, "d_calc_h": 0.7026105578251826, "d_h_conf": 0.0798382448878986, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -17.68776592817376, "d_calc_s (cal/mol.K)": 2.359324914063727, "expt": -3.88, "calc_vdw": 2.589, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -2.564, "PubChemID": 8914, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -49.321725869031226}, "mobley_7066554": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 4-chlorophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.055086569179315516, "d_h_solv": 0.7040434175158136, "smiles": "c1cc(ccc1O)Cl", "calc_h": -15.621171569853686, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "4-chlorophenol", "calc_charging": -6.459, "d_calc_h": 0.7029779709609033, "d_h_conf": 0.043353047045679625, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -15.692474247367873, "d_calc_s (cal/mol.K)": 2.359669219139272, "expt": -7.03, "calc_vdw": 1.087, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "calc": -5.373, "PubChemID": 4684, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.37253587071503}, "mobley_9257453": {"d_charging": 0.016, "expt_reference": "SAMPL4_Guthrie", "nickname": " 3,4-dichlorophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.35825518323333816, "d_h_solv": 0.7029597928616009, "smiles": "c1cc(c(cc1O)Cl)Cl", "calc_h": -15.453468318550222, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "3,4-dichlorophenol", "calc_charging": -6.036, "d_calc_h": 0.7013998948714427, "d_h_conf": 0.0474797873756015, "d_vdw": 0.027, "d_expt": 0.1, "h_solv": -15.81261012573348, "d_calc_s (cal/mol.K)": 2.354803351353434, "expt": -7.29, "calc_vdw": 0.897, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "calc": -5.139, "PubChemID": 7258, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.5948962554091}, "mobley_588781": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " hexylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.22088003581936327, "d_h_solv": 0.6927977216133129, "smiles": "CCCCCCc1ccccc1", "calc_h": -14.433819991452765, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "hexylbenzene", "calc_charging": -2.836, "d_calc_h": 0.6898897373994125, "d_h_conf": 0.07161063879469638, "d_vdw": 0.034, "d_expt": 0.6, "h_solv": -14.6467263125991, "d_calc_s (cal/mol.K)": 2.316877376808514, "expt": -0.04, "calc_vdw": 2.736, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.1, "PubChemID": 14109, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -48.07586782308491}, "mobley_9740891": {"d_charging": 0.007, "expt_reference": "10.1021/jp806724u", "nickname": " dichlobenil", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09999353653195597, "d_h_solv": 0.7100067548265806, "smiles": "c1cc(c(c(c1)Cl)C#N)Cl", "calc_h": -14.919888432401422, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "dichlobenil", "calc_charging": -3.897, "d_calc_h": 0.7086108083534822, "d_h_conf": 0.04444142513941915, "d_vdw": 0.028, "d_expt": 1.93, "h_solv": -15.018142154838642, "d_calc_s (cal/mol.K)": 2.3786817866493157, "expt": -4.71, "calc_vdw": 0.577, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "carbonitrile", "aromatic"], "calc": -3.32, "PubChemID": 3031, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.90621644273494}, "mobley_1571523": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " 2,3-dimethylphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1955774373075733, "d_h_solv": 0.7144572635030315, "smiles": "Cc1cccc(c1C)O", "calc_h": -17.90101790310655, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "2,3-dimethylphenol", "calc_charging": -6.695, "d_calc_h": 0.7124937757898321, "d_h_conf": 0.053153290930297976, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -18.09798006130678, "d_calc_s (cal/mol.K)": 2.3919766855074203, "expt": -6.16, "calc_vdw": 1.547, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.148, "PubChemID": 10687, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.7738316387944}, "mobley_7977115": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " hexan-3-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4360932363641927, "d_h_solv": 0.7032725566904524, "smiles": "CCC[C@H](CC)O", "calc_h": -15.492306122883747, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "hexan-3-ol", "calc_charging": -4.846, "d_calc_h": 0.7013239710691908, "d_h_conf": 0.06031450798375075, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -15.92783936529995, "d_calc_s (cal/mol.K)": 2.3542622681097503, "expt": -4.06, "calc_vdw": 2.261, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -2.585, "PubChemID": 12178, "notes": ["Renamed mobley_7977115 from hexan-3-ol to (3S)-hexan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -43.29131686360472}, "mobley_6250025": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-iodohexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12277631400699383, "d_h_solv": 0.7102936031321514, "smiles": "CCCCCCI", "calc_h": -11.750293336977848, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "1-iodohexane", "calc_charging": -1.976, "d_calc_h": 0.708533850333426, "d_h_conf": 0.05863294901155535, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -11.88792576739628, "d_calc_s (cal/mol.K)": 2.3785634085683487, "expt": 0.08, "calc_vdw": 2.019, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl iodide"], "calc": 0.043, "PubChemID": 12527, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.554899671232086}, "mobley_2771569": {"d_charging": 0.017, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methylpiperazine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16968466847227465, "d_h_solv": 0.7126535906623654, "smiles": "CN1CCNCC1", "calc_h": -23.374222711032417, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "1-methylpiperazine", "calc_charging": -8.546, "d_calc_h": 0.710530790685191, "d_h_conf": 0.055184093489040936, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -23.548219962076, "d_calc_s (cal/mol.K)": 2.385255200479905, "expt": -7.77, "calc_vdw": 0.373, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)", "tertiary amine", "tertiary aliphatic amine (trialkylamine)", "heterocyclic"], "calc": -8.173, "PubChemID": 53167, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -50.98515080004165}, "mobley_4219614": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2,3,4-tetrachlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1940181778023469, "d_h_solv": 0.7042716150916396, "smiles": "c1cc(c(c(c1Cl)Cl)Cl)Cl", "calc_h": -11.610379282987196, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "1,2,3,4-tetrachlorobenzene", "calc_charging": -1.237, "d_calc_h": 0.7028382136900958, "d_h_conf": 0.04455104173354491, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -11.808725180966464, "d_calc_s (cal/mol.K)": 2.359477388809109, "expt": -1.34, "calc_vdw": 0.934, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.304, "PubChemID": 12463, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.92178193187053}, "mobley_3999471": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1-dichloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.027342373748190735, "d_h_solv": 0.6915120836570935, "smiles": "CC(Cl)Cl", "calc_h": -9.330296713693315, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "1,1-dichloroethane", "calc_charging": -1.612, "d_calc_h": 0.6906901092136407, "d_h_conf": 0.03099640809105161, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -9.360075810984688, "d_calc_s (cal/mol.K)": 2.317656486295025, "expt": -0.84, "calc_vdw": 1.799, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.187, "PubChemID": 6365, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.921169591458373}, "mobley_3843583": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " naphthalen-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.40116452979955314, "d_h_solv": 0.6964214373186626, "smiles": "c1ccc2c(c1)cccc2N", "calc_h": -21.337770931357227, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "naphthalen-1-amine", "calc_charging": -8.514, "d_calc_h": 0.6942402461356689, "d_h_conf": 0.05692628311324096, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -21.736255785800193, "d_calc_s (cal/mol.K)": 2.3309654592808364, "expt": -7.28, "calc_vdw": 0.737, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aromatic"], "calc": -7.777, "PubChemID": 8640, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.48304857071014}, "mobley_5063386": {"d_charging": 0.058, "expt_reference": "10.1021/ct050097l", "nickname": " 2-nitrophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 3.7139483908989734, "d_h_solv": 0.6982472306636697, "smiles": "c1ccc(c(c1)[N+](=O)[O-])O", "calc_h": -15.729368259770126, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.063, "iupac": "2-nitrophenol", "calc_charging": -5.376, "d_calc_h": 0.6955333312070515, "d_h_conf": 0.06191342424927414, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -19.452676566770045, "d_calc_s (cal/mol.K)": 2.342380375929915, "expt": -4.58, "calc_vdw": -0.291, 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presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.5229483209917}, "mobley_7542832": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 1-propoxypropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.24387869828483544, "d_h_solv": 0.6966028512472472, "smiles": "CCCOCCC", "calc_h": -12.779954357918541, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1-propoxypropane", "calc_charging": -2.742, "d_calc_h": 0.6942382305674194, "d_h_conf": 0.05935822729739787, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -13.037200120927631, "d_calc_s (cal/mol.K)": 2.330379502939315, "expt": -1.16, "calc_vdw": 2.738, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether"], "calc": -0.004, "PubChemID": 8114, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": 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{"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2,4-trichlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11221575567279435, "d_h_solv": 0.6997129469810851, "smiles": "c1cc(c(cc1Cl)Cl)Cl", "calc_h": -11.214665192152097, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1,2,4-trichlorobenzene", "calc_charging": -1.35, "d_calc_h": 0.6983405370456843, "d_h_conf": 0.044086484553671985, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -11.323012559260734, "d_calc_s (cal/mol.K)": 2.344127594671259, "expt": -1.12, "calc_vdw": 1.233, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.117, "PubChemID": 13, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.22175144106019}, "mobley_8525830": {"d_charging": 0.005, "expt_reference": 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1.8132305591454752, "d_h_solv": 0.7116210110749769, "smiles": "CCNc1nc(nc(n1)SC)NC(C)(C)C", "calc_h": -29.635572533867162, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.044, "iupac": "terbutryn", "calc_charging": -10.051, "d_calc_h": 0.7075025335386759, "d_h_conf": 0.08603181343266751, "d_vdw": 0.039, "d_expt": 0.42, "h_solv": -31.46283382598788, "d_calc_s (cal/mol.K)": 2.377559638241392, "expt": -6.68, "calc_vdw": 0.78, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether", "secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aromatic", "heterocyclic"], "calc": -9.271, "PubChemID": 13450, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from terbutryn to 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine for better handling/standardization."], "calc_s (cal/mol.K)": -68.30311096383419}, 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"expt_h": "Not available", "h_conf": 0.07944622607388059, "d_h_solv": 0.6999621272918718, "smiles": "Cc1cccc(n1)C", "calc_h": -16.368745054462124, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "2,6-dimethylpyridine", "calc_charging": -5.231, "d_calc_h": 0.6982536435844081, "d_h_conf": 0.0484552911074147, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -16.447673456966655, "d_calc_s (cal/mol.K)": 2.3439731705742273, "expt": -4.59, "calc_vdw": 1.788, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.443, "PubChemID": 7937, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.35316134315655}, "mobley_2295058": {"d_charging": 0.017, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " methyl paraben", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4269917669307314, "d_h_solv": 0.7004493204538372, "smiles": "COC(=O)c1ccc(cc1)O", "calc_h": -23.102210207818644, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "methyl paraben", "calc_charging": -10.461, "d_calc_h": 0.6983561483978817, "d_h_conf": 0.05552672228591485, "d_vdw": 0.028, "d_expt": 0.26, "h_solv": -23.524871839152137, "d_calc_s (cal/mol.K)": 2.3449116275964195, "expt": -9.51, "calc_vdw": 0.676, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "carboxylic acid ester", "aromatic"], "calc": -9.785, "PubChemID": 7456, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.66614190111905}, "mobley_5600967": {"d_charging": 0.016, "expt_reference": "10.1139/v92-210", "nickname": " 4-methoxy-N,N-dimethyl-benzamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2910607906529807, "d_h_solv": 0.7134503138777722, "smiles": "CN(C)C(=O)c1ccc(cc1)OC", "calc_h": -24.60148464012309, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "4-methoxy-N,N-dimethyl-benzamide", "calc_charging": -10.812, "d_calc_h": 0.7106625312359768, "d_h_conf": 0.0643359492846861, "d_vdw": 0.034, "d_expt": 0.6, "h_solv": -24.89513456960363, "d_calc_s (cal/mol.K)": 2.3868021637329053, "expt": -11.01, "calc_vdw": 1.187, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "tertiary carboxylic acid amide", "aromatic"], "calc": -9.625, "PubChemID": 81713, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -50.23137561671337}, "mobley_1899443": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpent-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.15439325267688378, "d_h_solv": 0.7094453637238304, "smiles": "CCCC(=C)C", "calc_h": -7.246392810269754, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "2-methylpent-1-ene", "calc_charging": -0.403, "d_calc_h": 0.7077714659357232, "d_h_conf": 0.04992533632945909, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -7.4097083814124804, "d_calc_s (cal/mol.K)": 2.375357554935165, "expt": 1.47, "calc_vdw": 2.889, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.486, "PubChemID": 12986, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.64260543441139}, "mobley_7150646": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1,4-dibromobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0762742406071852, "d_h_solv": 0.7129798586333637, "smiles": "c1cc(ccc1Br)Br", "calc_h": -12.136176183177668, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1,4-dibromobenzene", "calc_charging": -1.694, "d_calc_h": 0.7116423437526422, "d_h_conf": 0.04238639435941172, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -12.210208279009475, "d_calc_s (cal/mol.K)": 2.388706923463959, "expt": -2.3, "calc_vdw": 0.602, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl bromide", "aromatic"], "calc": -1.091, "PubChemID": 7804, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.045702442319865}, "mobley_8191186": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 2-chloro-1,1,1-trifluoro-ethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.13586666708248488, "d_h_solv": 0.7040468078461987, "smiles": "C(C(F)(F)F)Cl", "calc_h": -8.42598079067102, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "2-chloro-1,1,1-trifluoro-ethane", "calc_charging": -2.206, "d_calc_h": 0.7032455047663769, "d_h_conf": 0.03332333956393608, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -8.559860229747645, "d_calc_s (cal/mol.K)": 2.359748385585403, "expt": 0.06, "calc_vdw": 2.439, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.233, "PubChemID": 6408, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -29.04236387949361}, "mobley_4603202": {"d_charging": 0.022, "expt_reference": "10.1021/jm070549+", "nickname": " 2,2'-dichlorodiethyl ether", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.3422639191712564, "d_h_solv": 0.697119582950396, "smiles": "C(CCl)OCCCl", "calc_h": -12.926671075680133, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "1-chloro-2-(2-chloroethoxy)ethane", "calc_charging": -3.963, "d_calc_h": 0.695462291661639, "d_h_conf": 0.050371957317234616, "d_vdw": 0.027, "d_expt": 0.2, "h_solv": -14.26793289024419, "d_calc_s (cal/mol.K)": 2.335544000877683, "expt": -4.23, "calc_vdw": 1.715, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "alkyl chloride"], "calc": -2.248, "PubChemID": 8115, "notes": ["Topology and coordinate files re-generated 10/9/13 from original .mol2 files.", "Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from bis-2-chloroethyl ether to 1-chloro-2-(2-chloroethoxy)ethane for better handling/standardization.", "Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.\n"], "calc_s (cal/mol.K)": -35.81643828837878}, "mobley_3398536": {"d_charging": 0.006, "expt_reference": "10.1021/ct050097l", "nickname": " iodobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.04901571132691371, "d_h_solv": 0.7061481612301022, "smiles": "c1ccc(cc1)I", "calc_h": -11.256444372138503, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "iodobenzene", "calc_charging": -2.144, "d_calc_h": 0.7049107711740544, "d_h_conf": 0.041393293450300114, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -11.305943546537252, "d_calc_s (cal/mol.K)": 2.3658899933466953, "expt": -1.74, "calc_vdw": 1.087, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl iodide", "aromatic"], "calc": -1.057, "PubChemID": 11575, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.20910404876238}, "mobley_9015240": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 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available", "h_conf": 0.04382251101976998, "d_h_solv": 0.6944715141742099, "smiles": "C(F)(F)(F)Br", "calc_h": -6.880731555755119, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.019, "iupac": "bromo-trifluoro-methane", "calc_charging": -0.419, "d_calc_h": 0.6939096182347577, "d_h_conf": 0.025022261027989236, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -6.930325624847131, "d_calc_s (cal/mol.K)": 2.328256548146976, "expt": 1.79, "calc_vdw": 1.983, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 1.564, "PubChemID": 6384, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -28.323768424467954}, "mobley_1659169": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " morpholine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07685808462049261, "d_h_solv": 0.7039658755129662, "smiles": "C1COCCN1", "calc_h": -19.7747522181744, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "morpholine", "calc_charging": -6.462, "d_calc_h": 0.7027865971542855, "d_h_conf": 0.04415887169160797, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -19.839206668287037, "d_calc_s (cal/mol.K)": 2.3587703346792117, "expt": -7.17, "calc_vdw": 0.346, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "secondary amine", "secondary aliphatic amine (dialkylamine)", "heterocyclic"], "calc": -6.116, "PubChemID": 8083, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.81167941698608}, "mobley_3525176": {"d_charging": 0.006, "expt_reference": "10.1021/ct050097l", "nickname": " pentylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16119021649471652, "d_h_solv": 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"expt_reference": "10.1021/ct050097l", "nickname": " nonan-2-one", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3519345585477089, "d_h_solv": 0.7105794937633045, "smiles": "CCCCCCCC(=O)C", "calc_h": -16.505651414110616, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "nonan-2-one", "calc_charging": -5.319, "d_calc_h": 0.7075940114368152, "d_h_conf": 0.07263315511570145, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -16.859481895723818, "d_calc_s (cal/mol.K)": 2.3760201008828576, "expt": -2.49, "calc_vdw": 2.756, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -2.563, "PubChemID": 13187, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.76388198594874}, "mobley_6055410": {"d_charging": 0.042, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " diflunisal", "expt_s 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"h_conf": 0.010280535403043217, "d_h_solv": 0.7078554386877853, "smiles": "CC(C)Br", "calc_h": -8.809488464554306, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "2-bromopropane", "calc_charging": -1.269, "d_calc_h": 0.7068911477604055, "d_h_conf": 0.03676542744994474, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -8.813717180380724, "d_calc_s (cal/mol.K)": 2.3720724768848496, "expt": -0.48, "calc_vdw": 1.718, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide"], "calc": 0.448, "PubChemID": 6358, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.04976845398057}, "mobley_8320545": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-nitroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12204624675714253, "d_h_solv": 0.7049089696254914, "smiles": "CC[N+](=O)[O-]", "calc_h": -11.012961527865627, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "1-nitroethane", "calc_charging": -2.519, "d_calc_h": 0.7039940911346917, "d_h_conf": 0.035049149497035866, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -11.135491746322199, "d_calc_s (cal/mol.K)": 2.3621604129772344, "expt": -3.71, "calc_vdw": 0.68, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro"], "calc": -1.839, "PubChemID": 6587, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.76961773558822}, "mobley_6739648": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 1,4-dioxane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.04922744257869513, "d_h_solv": 0.7061379016931673, "smiles": "C1COCCO1", "calc_h": -14.65532132736189, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "1,4-dioxane", "calc_charging": -4.719, "d_calc_h": 0.7047344522289841, "d_h_conf": 0.04370606183065223, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -14.695904020628525, "d_calc_s (cal/mol.K)": 2.365061205352513, "expt": -5.06, "calc_vdw": 0.45, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "heterocyclic"], "calc": -4.269, "PubChemID": 31275, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.835892427844676}, "mobley_2451097": {"d_charging": 0.008, "expt_reference": "10.1039/P29940001777", "nickname": " benzonitrile", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09118649315059915, "d_h_solv": 0.7130196992623964, "smiles": "c1ccc(cc1)C#N", "calc_h": -12.991677341648028, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "benzonitrile", "calc_charging": -4.133, "d_calc_h": 0.7115819231691001, "d_h_conf": 0.04504923519276413, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -13.089265047610809, "d_calc_s (cal/mol.K)": 2.388129968471606, "expt": -4.1, "calc_vdw": 0.895, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carbonitrile", "aromatic"], "calc": -3.238, "PubChemID": 7505, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.71399410245859}, "mobley_637522": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " anthracene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18239462102569826, "d_h_solv": 0.707689969648814, "smiles": "c1ccc2cc3ccccc3cc2c1", "calc_h": -18.081709439493352, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "anthracene", "calc_charging": -5.985, "d_calc_h": 0.7052105444358361, "d_h_conf": 0.06090862921894778, "d_vdw": 0.033, "d_expt": 0.6, "h_solv": -18.271508591089784, "d_calc_s (cal/mol.K)": 2.368199044756501, "expt": -3.95, "calc_vdw": 0.799, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -5.187, "PubChemID": 8418, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.249067380490864}, "mobley_766666": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1,2-trichloroethylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06873809893822899, "d_h_solv": 0.699184740457657, "smiles": "C(=C(Cl)Cl)Cl", "calc_h": -9.112833913677605, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "1,1,2-trichloroethylene", "calc_charging": -0.831, "d_calc_h": 0.6987326614942604, "d_h_conf": 0.02779526657485145, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -9.170072548510351, "d_calc_s (cal/mol.K)": 2.3447221768645194, "expt": -0.44, "calc_vdw": 1.649, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 0.818, "PubChemID": 6575, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.308180156557455}, "mobley_4983965": {"d_charging": 0.006, "expt_reference": "10.1021/ct050097l", "nickname": " ethylsulfanylethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06042929136125185, "d_h_solv": 0.7022340994543963, "smiles": "CCSCC", "calc_h": -8.888119706431098, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "ethylsulfanylethane", "calc_charging": -2.109, "d_calc_h": 0.7008412013702002, "d_h_conf": 0.04480190943100512, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -8.941312449116875, "d_calc_s (cal/mol.K)": 2.3520107855458336, "expt": -1.46, "calc_vdw": 2.407, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether"], "calc": 0.299, "PubChemID": 9609, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.81375048274727}, "mobley_9653690": {"d_charging": 0.015, "expt_reference": "SAMPL4_Guthrie", "nickname": " trans-carveol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.738214482192756, "d_h_solv": 0.7065267382468132, "smiles": "CC1=CC[C@H](C[C@@H]1O)C(=C)C", "calc_h": -17.205687240852058, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "(1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol", "calc_charging": -5.441, "d_calc_h": 0.7028650943981586, "d_h_conf": 0.07407113014799749, "d_vdw": 0.031, "d_expt": 0.43, "h_solv": -17.93868939552381, "d_calc_s (cal/mol.K)": 2.3603420697069435, "expt": -4.44, "calc_vdw": 2.184, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol", "alkene"], "calc": -3.257, "PubChemID": 94221, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.78412624803642}, "mobley_8685905": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " teflurane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0797751477191817, "d_h_solv": 0.7095666205885699, "smiles": "[C@@H](C(F)(F)F)(F)Br", "calc_h": -7.831086120266264, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-bromo-1,1,1,2-tetrafluoro-ethane", "calc_charging": -1.916, "d_calc_h": 0.708675286129449, "d_h_conf": 0.034875275178395095, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -7.910346298630949, "d_calc_s (cal/mol.K)": 2.3781600519286186, "expt": 0.5, "calc_vdw": 2.15, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl fluoride", "alkyl bromide"], "calc": 0.234, "PubChemID": 31300, "notes": ["Renamed mobley_8685905 from 2-bromo-1,1,1,2-tetrafluoro-ethane to (2R)-2-bromo-1,1,1,2-tetrafluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -27.050431394486885}, "mobley_4553008": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1,4-dichlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0423897411636469, "d_h_solv": 0.7015540791384446, "smiles": "c1cc(ccc1Cl)Cl", "calc_h": -9.637080746968422, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "1,4-dichlorobenzene", "calc_charging": -1.627, "d_calc_h": 0.7003024058341404, "d_h_conf": 0.04128073640641157, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": 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"h_solv": -17.264005602556313, "d_calc_s (cal/mol.K)": 2.377932723524539, "expt": -3.81, "calc_vdw": -0.319, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -2.775, "PubChemID": 35454, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -48.1613029174263}, "mobley_8691603": {"d_charging": 0.021, "expt_reference": "10.1021/ct050097l", "nickname": " m-cresol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4014693544869184, "d_h_solv": 0.703820681449349, "smiles": "Cc1cccc(c1)O", "calc_h": -17.019628875370472, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "m-cresol", "calc_charging": -6.91, "d_calc_h": 0.7020894388658236, "d_h_conf": 0.05069531983459782, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -17.418854864337657, "d_calc_s (cal/mol.K)": 2.3572641701982597, "expt": -5.49, "calc_vdw": 1.532, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.378, "PubChemID": 342, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.04621457444398}, "mobley_5056289": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methyltetrahydrofuran", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.02626613727919095, "d_h_solv": 0.6966773970193931, "smiles": "C[C@H]1CCCO1", "calc_h": -13.389459241612713, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "2-methyltetrahydrofuran", "calc_charging": -3.27, "d_calc_h": 0.6951920162648735, "d_h_conf": 0.04568122047250428, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -13.413951849376899, "d_calc_s (cal/mol.K)": 2.333074515966124, "expt": -3.3, "calc_vdw": 1.286, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "heterocyclic"], "calc": -1.984, "PubChemID": 7301, "notes": ["Renamed mobley_5056289 from 2-methyltetrahydrofuran to (2S)-2-methyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -38.25409774144797}, "mobley_5006685": {"d_charging": 0.011, "expt_reference": "SAMPL4_Guthrie", "nickname": " perillaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.22554260272466395, "d_h_solv": 0.7060379274727988, "smiles": "CC(=C)[C@H]1CCC(=CC1)C=O", "calc_h": -16.6314360180495, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde", "calc_charging": -5.544, "d_calc_h": 0.703100786467851, "d_h_conf": 0.07335378024218187, "d_vdw": 0.031, "d_expt": 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"d_calc_h": 0.7073418347558399, "d_h_conf": 0.04680739536457725, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -13.918874585559362, "d_calc_s (cal/mol.K)": 2.3742941650991556, "expt": -4.84, "calc_vdw": 1.665, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -2.869, "PubChemID": 11565, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.55141445526875}, "mobley_2328633": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " pentylcyclopentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0897886115332649, "d_h_solv": 0.6919790329293694, "smiles": "CCCCCC1CCCC1", "calc_h": -9.485187805605165, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "pentylcyclopentane", "calc_charging": 0.009, "d_calc_h": 0.6897302141922387, "d_h_conf": 0.07572471118018492, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -9.582324110059366, "d_calc_s (cal/mol.K)": 2.315854886434435, "expt": 2.55, "calc_vdw": 2.372, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.381, "PubChemID": 19540, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.79938891700542}, "mobley_3060426": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " 2,2,5-trimethylhexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.21263873038094497, "d_h_solv": 0.7098909662367697, "smiles": "CC(C)CCC(C)(C)C", "calc_h": -7.740277689088543, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "2,2,5-trimethylhexane", "calc_charging": 0.017, "d_calc_h": 0.7072040032788512, "d_h_conf": 0.06390775817413141, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -7.95756593586788, "d_calc_s (cal/mol.K)": 2.374251596216118, "expt": 2.93, "calc_vdw": 2.953, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.97, "PubChemID": 19041, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.922447389195185}, "mobley_5052949": {"d_charging": 0.006, "expt_reference": "10.1021/ct050097l", "nickname": " 1-propylsulfanylpropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11796736013628589, "d_h_solv": 0.7043094729025928, "smiles": "CCCSCCC", "calc_h": -10.732069873638466, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1-propylsulfanylpropane", "calc_charging": -2.039, "d_calc_h": 0.702300885671738, "d_h_conf": 0.05558598428662784, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -10.848015249566782, "d_calc_s (cal/mol.K)": 2.357536061975103, "expt": -1.28, "calc_vdw": 2.679, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether"], "calc": 0.64, "PubChemID": 8118, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.14210925251876}, "mobley_6430250": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " propylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20510614396044463, "d_h_solv": 0.702924052994792, "smiles": "CCCc1ccccc1", "calc_h": -11.7963736798647, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "propylbenzene", "calc_charging": -2.827, "d_calc_h": 0.7009041370890057, "d_h_conf": 0.055534352872916616, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -11.992176464050226, "d_calc_s (cal/mol.K)": 2.352996381664879, "expt": -0.53, "calc_vdw": 2.316, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.511, "PubChemID": 7668, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.8513287937773}, "mobley_4936555": {"d_charging": 0.02, "expt_reference": "SAMPL4_Guthrie", "nickname": " mefenamic acid", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 6.349128877171527, "d_h_solv": 1.7709522051812687, "smiles": "Cc1cccc(c1C)Nc2ccccc2C(=O)O", "calc_h": -25.670975323393577, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.044, "iupac": "2-(2,3-dimethylphenyl)aminobenzoic acid", "calc_charging": -8.513, "d_calc_h": 0.7072476760819516, "d_h_conf": 1.6236754727636327, "d_vdw": 0.039, "d_expt": 0.1, "h_solv": -32.01721814246553, "d_calc_s (cal/mol.K)": 2.3767064909900237, "expt": -6.78, "calc_vdw": 0.848, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aromatic amine (diarylamine)", "carboxylic acid", "aromatic"], "calc": -7.665, "PubChemID": 4044, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -60.39233715711414}, "mobley_4883284": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " aniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.32960658622496586, "d_h_solv": 0.7057762810729848, "smiles": "c1ccc(cc1)N", "calc_h": -17.24734859662385, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "aniline", "calc_charging": -6.819, "d_calc_h": 0.7043218202022211, "d_h_conf": 0.045129229694750424, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -17.574594733718882, "d_calc_s (cal/mol.K)": 2.3639159855301513, "expt": -5.49, "calc_vdw": 1.276, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aromatic"], "calc": -5.543, "PubChemID": 6115, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.256577550306396}, "mobley_1905088": {"d_charging": 0.009, "expt_reference": "10.1021/jm070549+", "nickname": " benzyl bromide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06230557005181656, "d_h_solv": 0.6995589147969852, "smiles": "c1ccc(cc1)CBr", "calc_h": -13.059785913617816, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "benzyl bromide", "calc_charging": -3.301, "d_calc_h": 0.6978897933646147, "d_h_conf": 0.047857358786621305, "d_vdw": 0.026, "d_expt": 0.2, "h_solv": -13.12684749111509, "d_calc_s (cal/mol.K)": 2.342617007473053, "expt": -2.38, "calc_vdw": 1.448, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide", "aromatic"], "calc": -1.853, "PubChemID": 7498, "notes": ["Topology and coordinate files re-generated 10/9/13 from original .mol2 files.", "Experimental uncertainty not presently available, so assigned a default value.", "Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.\n"], "calc_s (cal/mol.K)": -37.58774413422042}, "mobley_5076071": {"d_charging": 0.015, "expt_reference": "10.1021/jp806724u", "nickname": " dinitramine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.9641422013449726, "d_h_solv": 0.7032168872039244, "smiles": "CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]", "calc_h": -24.4652616022413, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.044, "iupac": "1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine", "calc_charging": -7.602, "d_calc_h": 0.6992117170600018, "d_h_conf": 0.07740434391769628, "d_vdw": 0.042, "d_expt": 1.93, "h_solv": -25.427566319500396, "d_calc_s (cal/mol.K)": 2.3498063571264276, "expt": -5.66, "calc_vdw": 0.1, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "calc": -7.503, "PubChemID": 34468, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from dinitramine to 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine for better handling/standardization."], "calc_s (cal/mol.K)": -56.89170418326782}, "mobley_197466": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 1-cyclopropylethanone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16403234570701522, "d_h_solv": 0.7090943096349492, "smiles": "CC(=O)C1CC1", "calc_h": -13.39226235357637, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "1-cyclopropylethanone", "calc_charging": -5.265, "d_calc_h": 0.7077036486167345, "d_h_conf": 0.04356969822822157, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -13.556288329371624, "d_calc_s (cal/mol.K)": 2.3751302363095137, "expt": -4.61, "calc_vdw": 2.222, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -3.043, "PubChemID": 13004, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.71159602071565}, "mobley_5110043": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " 2,6-dimethylnaphthalene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.03334727856734395, "d_h_solv": 0.7128830109374831, "smiles": "Cc1ccc2cc(ccc2c1)C", "calc_h": -16.17264114091813, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "2,6-dimethylnaphthalene", "calc_charging": -4.606, "d_calc_h": 0.7105968413238685, "d_h_conf": 0.058397752906212116, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -16.144681777747987, "d_calc_s (cal/mol.K)": 2.3859221395473513, "expt": -2.63, "calc_vdw": 1.759, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -2.848, "PubChemID": 11387, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.69106537285975}, "mobley_1733799": {"d_charging": 0.014, "expt_reference": "10.1039/J29710000533 and 10.1007/BF00646936", "nickname": " 4-bromophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.009034155864258719, "d_h_solv": 0.7138900134175485, "smiles": "c1cc(ccc1O)Br", "calc_h": -16.805770651037164, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "4-bromophenol", "calc_charging": -6.549, "d_calc_h": 0.7125206867914515, "d_h_conf": 0.04333369520303664, "d_vdw": 0.025, "d_expt": 0.83, "h_solv": -16.800700419692276, "d_calc_s (cal/mol.K)": 2.3917846751395277, "expt": -5.85, "calc_vdw": 0.716, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl bromide", "aromatic"], "calc": -5.833, "PubChemID": 7808, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Experimental value updated 10/22/13 from J. Peter Guthrie (University of Western Ontario) taken as a weighted average of the values -7.13 from a Cabani review, and -5.24 from experimental data from Parsons, Rochester, and Wood (see reference). The weighting gives preference to the latter since it gives source data.\n"], "calc_s (cal/mol.K)": -36.80285309755883}, "mobley_9112978": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " pent-2-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09658606225258344, "d_h_solv": 0.6977216779310575, "smiles": "CC/C=C\\C", "calc_h": -6.630391566437538, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "pent-2-ene", "calc_charging": -0.419, "d_calc_h": 0.6962678989113156, "d_h_conf": 0.044973976065913294, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -6.730385877043295, "d_calc_s (cal/mol.K)": 2.336567760692325, "expt": 1.31, "calc_vdw": 2.793, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.374, "PubChemID": 21934815, "notes": ["Renamed mobley_9112978 from pent-2-ene to (Z)-pent-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -30.20087729813027}, "mobley_5627459": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpropanal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10189036521784536, "d_h_solv": 0.6984367273787139, "smiles": "CC(C)C=O", "calc_h": -12.806919759144876, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-methylpropanal", "calc_charging": -4.998, "d_calc_h": 0.6972060022038464, "d_h_conf": 0.04353833528898059, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -12.922581484641396, "d_calc_s (cal/mol.K)": 2.3397124615848517, "expt": -2.86, "calc_vdw": 2.031, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde"], "calc": -2.968, "PubChemID": 6561, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.99989857167492}, "mobley_4683624": {"d_charging": 0.015, "expt_reference": "10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274", "nickname": " 4-propylphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.19719046327166292, "d_h_solv": 0.7061292360073481, "smiles": "CCCc1ccc(cc1)O", "calc_h": -18.133078871460384, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "4-propylphenol", "calc_charging": -7.092, "d_calc_h": 0.703768412587941, "d_h_conf": 0.059396695703646925, "d_vdw": 0.028, "d_expt": 0.69, "h_solv": -18.34544864206396, "d_calc_s (cal/mol.K)": 2.36288964949514, "expt": -5.21, "calc_vdw": 1.882, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.211, "PubChemID": 12580, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Experimental value updated 10/22/13 as the average of -5.90 and -4.52, which are measured experimental values from Varhanickova, D., Shiu, W., Mackay, D., J. Chem. Eng. Data 1995, 40, 448-451 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274., respectively. The uncertainty was taken as the standard deviation across these two measurements.\n"], "calc_s (cal/mol.K)": -43.34086490511616}, "mobley_8337977": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 4-methylpentan-2-one", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.13287387546500207, "d_h_solv": 0.7048973589006075, "smiles": "CC(C)CC(=O)C", "calc_h": -14.75097341244691, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "4-methylpentan-2-one", "calc_charging": -5.387, "d_calc_h": 0.7032692605513389, "d_h_conf": 0.0552493830033046, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -14.889407182356344, "d_calc_s (cal/mol.K)": 2.3606454354698867, "expt": -3.05, "calc_vdw": 2.271, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -3.116, "PubChemID": 7909, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.02389204241795}, "mobley_7463799": {"d_charging": 0.023, "expt_reference": "10.1021/ct050097l", "nickname": " 3-phenylpropan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7823764184141878, "d_h_solv": 0.7043989197044868, "smiles": "c1ccc(cc1)CCCO", "calc_h": -19.876729337986035, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "3-phenylpropan-1-ol", "calc_charging": -7.489, "d_calc_h": 0.7026298010731814, "d_h_conf": 0.06424700824494026, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -20.64687944259473, "d_calc_s (cal/mol.K)": 2.3598971117444503, "expt": -6.92, "calc_vdw": 1.718, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol", "aromatic"], "calc": -5.771, "PubChemID": 31234, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.310848022760474}, "mobley_8057732": {"d_charging": 0.018, "expt_reference": "10.1021/ct050097l", "nickname": " 3-chlorophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23528067327835395, "d_h_solv": 0.7102176391747734, "smiles": "c1cc(cc(c1)Cl)O", "calc_h": -15.834770123317867, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "3-chlorophenol", "calc_charging": -6.169, "d_calc_h": 0.709060566215065, "d_h_conf": 0.04480699233039552, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -16.08606455634355, "d_calc_s (cal/mol.K)": 2.380328442036854, "expt": -6.62, "calc_vdw": 1.151, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "calc": -5.018, "PubChemID": 7933, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.27962476376947}, "mobley_8011706": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " N,N-dimethylformamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18838361920281577, "d_h_solv": 0.7084228145829462, "smiles": "CN(C)C=O", "calc_h": -17.638686113090444, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "N,N-dimethylformamide", "calc_charging": -8.126, "d_calc_h": 0.7075550396028429, "d_h_conf": 0.03985267848754526, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -17.847858802071126, "d_calc_s (cal/mol.K)": 2.3744047070700804, "expt": -7.81, "calc_vdw": 1.194, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary carboxylic acid amide"], "calc": -6.932, "PubChemID": 6228, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.91040118427116}, "mobley_9007496": {"d_charging": 0.017, "expt_reference": "10.1021/jp806724u", "nickname": " carbaryl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.500040751354475, "d_h_solv": 0.7119147604168407, "smiles": "CNC(=O)Oc1cccc2c1cccc2", "calc_h": -26.605164858716307, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.038, "iupac": "naphthalen-1-yl N-methylcarbamate", "calc_charging": -10.87, "d_calc_h": 0.7089144024459422, "d_h_conf": 0.06688129304737163, "d_vdw": 0.034, "d_expt": 0.1, "h_solv": -27.11205984900232, "d_calc_s (cal/mol.K)": 2.3811240333914205, "expt": -9.45, "calc_vdw": 0.434, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carbamic acid ester (urethane)", "aromatic"], "calc": -10.436, "PubChemID": 6129, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from carbaryl to naphthalen-1-yl N-methylcarbamate for better handling/standardization."], 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1.9450275477354713, "d_h_solv": 0.708897096506827, "smiles": "C(CO[N+](=O)[O-])O", "calc_h": -17.958317907388846, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "2-(nitrooxy)ethan-1-ol", "calc_charging": -6.463, "d_calc_h": 0.7071608721263966, "d_h_conf": 0.051139794331619824, "d_vdw": 0.022, "d_expt": 0.1, "h_solv": -19.908825244293574, "d_calc_s (cal/mol.K)": 2.373962547362599, "expt": -8.18, "calc_vdw": -0.213, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol", "nitrate"], "calc": -6.676, "PubChemID": 85254, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from ethyleneglycol mononitrate to 2-(nitrooxy)ethan-1-ol for better handling/standardization."], "calc_s (cal/mol.K)": -37.841079682672635}, "mobley_5286200": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " 1,4-dichlorobutane", 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"h_conf": 0.4533384457502394, "d_h_solv": 0.6974310773459086, "smiles": "c1cc(cc(c1)[N+](=O)[O-])N", "calc_h": -20.02310570499867, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "3-nitroaniline", "calc_charging": -7.848, "d_calc_h": 0.6959603990203336, "d_h_conf": 0.0501048190602316, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -20.49624684187008, "d_calc_s (cal/mol.K)": 2.3364302782264486, "expt": -8.84, "calc_vdw": -0.356, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "nitro", "aromatic"], "calc": -8.204, "PubChemID": 7423, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.64147477779195}, "mobley_1735893": {"d_charging": 0.016, "expt_reference": "10.1021/ct050097l", "nickname": " hexanoic acid", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.5978490480326064, "d_h_solv": 0.7004163015592502, "smiles": "CCCCCC(=O)O", "calc_h": -20.585351749134134, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "hexanoic acid", "calc_charging": -9.527, "d_calc_h": 1.1717447277095538, "d_h_conf": 0.9437343068111639, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -22.182214495958814, "d_calc_s (cal/mol.K)": 3.9314262224764764, "expt": -6.21, "calc_vdw": 1.649, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid"], "calc": -7.878, "PubChemID": 8892, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.62066660786226}, "mobley_511661": {"d_charging": 0.004, "expt_reference": "10.1021/jo00891a006", "nickname": " butadiene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.05284520570519374, "d_h_solv": 0.6944250942320928, "smiles": "C=CC=C", "calc_h": 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"d_expt_h": "Not available", "d_calc": 0.052, "iupac": "1-(2-hydroxyethylamino)-9,10-anthraquinone", "calc_charging": -12.907, "d_calc_h": 0.7059246735098587, "d_h_conf": 0.07975289900911722, "d_vdw": 0.04, "d_expt": 1.1, "h_solv": -35.48904637442177, "d_calc_s (cal/mol.K)": 2.374097940593718, "expt": -14.21, "calc_vdw": -0.692, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "primary alcohol", "1,2-aminoalcohol", "secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aromatic"], "calc": -13.599, "PubChemID": 20528, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -61.86017472049217}, "mobley_7326982": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " propan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06511830767843668, "d_h_solv": 0.6983017123852112, "smiles": "CC(C)O", "calc_h": 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"calc_charging": -15.528, "d_calc_h": 0.7067850548405223, "d_h_conf": 0.0441696619684292, "d_vdw": 0.024, "d_expt": 0.78, "h_solv": -30.888871053287975, "d_calc_s (cal/mol.K)": 2.3728477851116803, "expt": -17.74, "calc_vdw": -1.084, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "oxo(het)arene", "aromatic", "heterocyclic"], "calc": -16.612, "PubChemID": 15758, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.902948904777666}, "mobley_7047032": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 2-chloro-2-methyl-propane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.05018963793389187, "d_h_solv": 0.7091158915953523, "smiles": "CC(C)(C)Cl", "calc_h": -8.009132289755144, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-chloro-2-methyl-propane", "calc_charging": -1.423, "d_calc_h": 0.7078077852393323, "d_h_conf": 0.04186354118047862, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -8.0604734841612, "d_calc_s (cal/mol.K)": 2.375251972730793, "expt": 1.09, "calc_vdw": 2.249, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.826, "PubChemID": 10486, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -29.633178902415377}, "mobley_2049967": {"d_charging": 0.005, "expt_reference": "10.1039/P29900000291", "nickname": " methylsulfanylethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.03790023656775175, "d_h_solv": 0.6950971789573266, "smiles": "CCSC", "calc_h": -9.40845965418157, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "methylsulfanylethane", "calc_charging": -1.869, "d_calc_h": 0.6939748324846983, "d_h_conf": 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"10.1021/ct050097l", "nickname": " acetamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23049026354428445, "d_h_solv": 0.7049366471573152, "smiles": "CC(=O)N", "calc_h": -18.86321323778793, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "acetamide", "calc_charging": -9.962, "d_calc_h": 0.7041878054109599, "d_h_conf": 0.03318604653443675, "d_vdw": 0.017, "d_expt": 0.6, "h_solv": -19.10403844095238, "d_calc_s (cal/mol.K)": 2.3630098269939404, "expt": -9.71, "calc_vdw": 1.143, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary carboxylic acid amide"], "calc": -8.82, "PubChemID": 178, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.68510225654178}, "mobley_1615431": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 2-isopropoxypropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.14898250569733382, "d_h_solv": 0.7058962123666146, "smiles": "CC(C)OC(C)C", "calc_h": -12.233604454428132, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2-isopropoxypropane", "calc_charging": -2.927, "d_calc_h": 0.7038086411718562, "d_h_conf": 0.05605844938012854, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -12.38213383533863, "d_calc_s (cal/mol.K)": 2.362453095885635, "expt": -0.53, "calc_vdw": 2.749, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether"], "calc": -0.178, "PubChemID": 7914, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.43469547015976}, "mobley_1781152": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " methyl 2,2-dimethylpropanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2298802375707027, "d_h_solv": 0.701247197633012, "smiles": "CC(C)(C)C(=O)OC", "calc_h": -15.852223799731291, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "methyl 2,2-dimethylpropanoate", "calc_charging": -5.333, "d_calc_h": 0.6994218888306933, "d_h_conf": 0.05320489086182033, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -16.07132267564919, "d_calc_s (cal/mol.K)": 2.3478881149319903, "expt": -2.4, "calc_vdw": 2.029, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.304, "PubChemID": 69027, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.086948850348115}, "mobley_7860938": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " N-butylbutan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.21085902910254847, "d_h_solv": 0.7093590919111962, "smiles": "CCCCNCCCC", "calc_h": -18.16770555592484, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "N-butylbutan-1-amine", "calc_charging": -4.825, "d_calc_h": 0.7066478672201147, "d_h_conf": 0.07272881114901628, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -18.388047609123817, "d_calc_s (cal/mol.K)": 2.372850379567919, "expt": -3.24, "calc_vdw": 2.749, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "calc": -2.076, "PubChemID": 8148, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -53.971844896611906}, "mobley_6973347": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " ethyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09545027856779356, "d_h_solv": 0.7011595506334679, "smiles": "CCOC(=O)C", "calc_h": -14.947450659130482, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "ethyl acetate", "calc_charging": -5.52, "d_calc_h": 0.6998073886509689, "d_h_conf": 0.043244611494548564, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -15.05038103295141, "d_calc_s (cal/mol.K)": 2.3486627459744844, "expt": -2.94, "calc_vdw": 1.775, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.745, "PubChemID": 8857, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.57320361942137}, "mobley_6794076": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 1-(4-pyridyl)ethanone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23277065447144293, "d_h_solv": 0.7040328554550832, "smiles": "CC(=O)c1ccncc1", "calc_h": -20.338336481865554, "d_expt_s 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"d_expt_h": "Not available", "d_calc": 0.029, "iupac": "2-isopropylsulfanylpropane", "calc_charging": -2.587, "d_calc_h": 0.6997653106430227, "d_h_conf": 0.06570399785650129, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -11.656077193289043, "d_calc_s (cal/mol.K)": 2.349038968990457, "expt": -1.21, "calc_vdw": 2.727, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether"], "calc": 0.14, "PubChemID": 12264, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.34183892038494}, "mobley_3264884": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " naphthalen-2-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.27009882390363515, "d_h_solv": 0.704339487543542, "smiles": "c1ccc2cc(ccc2c1)N", "calc_h": -21.23336137597471, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": 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"calc_charging": -6.25, "d_calc_h": 0.7017580232253479, "d_h_conf": 0.04728948802192278, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -16.577952117739972, "d_calc_s (cal/mol.K)": 2.3555807418619374, "expt": -5.82, "calc_vdw": 1.112, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "aromatic"], "calc": -5.138, "PubChemID": 7932, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.12107817443028}, "mobley_2492140": {"d_charging": 0.003, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1,1,1,2,2-pentachloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.020332149449743576, "d_h_solv": 0.7017991844470072, "smiles": "C(C(Cl)(Cl)Cl)(Cl)Cl", "calc_h": -10.507185447255324, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": 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2.382330274954765, "expt": -1.2, "calc_vdw": 1.962, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiol (sulfanyl)", "alkylthiol"], "calc": -0.273, "PubChemID": 878, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -24.87848514998189}, "mobley_3325209": {"d_charging": 0.018, "expt_reference": "10.1139/v80-201", "nickname": " trimethoxymethylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6539199525926944, "d_h_solv": 0.6990320682109984, "smiles": "COC(c1ccccc1)(OC)OC", "calc_h": -21.218046260817573, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.038, "iupac": "trimethoxymethylbenzene", "calc_charging": -7.454, "d_calc_h": 0.6959523647474416, "d_h_conf": 0.06713453326410698, "d_vdw": 0.034, "d_expt": 0.6, "h_solv": -21.876641682430165, "d_calc_s (cal/mol.K)": 2.337712627864648, "expt": -4.04, 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1.819, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "thiophosphoric acid ester", "aromatic", "heterocyclic"], "calc": -9.625, "PubChemID": 2730, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -57.131769045361764}, "mobley_7869158": {"d_charging": 0.007, "expt_reference": "10.1021/jp806724u", "nickname": " [(2S)-butan-2-yl] nitrate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18953619304391156, "d_h_solv": 0.7089125969680313, "smiles": "CC[C@H](C)O[N+](=O)[O-]", "calc_h": -13.734071785114793, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "[(2S)-butan-2-yl] nitrate", "calc_charging": -2.755, "d_calc_h": 0.7073139048916898, "d_h_conf": 0.05202628321334676, "d_vdw": 0.025, "d_expt": 0.1, "h_solv": -13.915953165535225, "d_calc_s (cal/mol.K)": 2.3739446848451893, "expt": 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"expt": -0.16, "calc_vdw": 2.216, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.993, "PubChemID": 8005, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.171003306973425}, "mobley_172879": {"d_charging": 0.007, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " dibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2958723701675794, "d_h_solv": 0.7152582069618066, "smiles": "c1ccc2c(c1)Oc3ccccc3O2", "calc_h": -17.835717271331305, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "dibenzo-p-dioxin", "calc_charging": -5.048, "d_calc_h": 0.7126792079988383, "d_h_conf": 0.0618586392832102, "d_vdw": 0.019, "d_expt": 0.1, "h_solv": -18.13600258142877, "d_calc_s (cal/mol.K)": 2.3912788325965235, "expt": -3.15, "calc_vdw": 0.148, "expt_h_reference": "Not 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"10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aromatic"], "calc": -7.393, "PubChemID": 7041, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -49.96860544408461}, "mobley_3976574": {"d_charging": 0.005, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1,2,3,4,7-pentachlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.25471299243276724, "d_h_solv": 0.7047399009161261, "smiles": "c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2", "calc_h": -18.333344902472163, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.041, "iupac": "1,2,3,4,7-pentachlorodibenzo-p-dioxin", "calc_charging": -1.719, "d_calc_h": 0.7020014793354328, "d_h_conf": 0.06321365008394235, "d_vdw": 0.041, "d_expt": 1.0, "h_solv": -18.59109793116455, "d_calc_s (cal/mol.K)": 2.3585368136311535, "expt": -4.15, "calc_vdw": -0.591, 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"mobley_1858644": {"d_charging": 0.018, "expt_reference": "10.1021/ct050097l", "nickname": " 2-phenylethanol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.1713267642190919, "d_h_solv": 0.7022038357932759, "smiles": "c1ccc(cc1)CCO", "calc_h": -17.86364971384137, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "2-phenylethanol", "calc_charging": -6.931, "d_calc_h": 0.7001474818901099, "d_h_conf": 0.0569611535062699, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -19.036085117431092, "d_calc_s (cal/mol.K)": 2.350913110002309, "expt": -6.79, "calc_vdw": 1.652, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol", "aromatic"], "calc": -5.28, "PubChemID": 6054, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.2057679484869}, "mobley_8573194": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " butanal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09514012401217921, "d_h_solv": 0.7081788002945023, "smiles": "CCCC=O", "calc_h": -13.109829001437902, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "butanal", "calc_charging": -5.066, "d_calc_h": 0.7068896109098671, "d_h_conf": 0.04492833950304936, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -13.214505674131715, "d_calc_s (cal/mol.K)": 2.3721740276301184, "expt": -3.18, "calc_vdw": 2.022, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde"], "calc": -3.044, "PubChemID": 261, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.760955899506634}, "mobley_9246351": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " dibromomethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.028269180859307526, "d_h_solv": 0.7105513319340728, "smiles": "C(Br)Br", "calc_h": -8.750917206461963, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "dibromomethane", "calc_charging": -1.188, "d_calc_h": 0.7101531117823783, "d_h_conf": 0.022138647642369867, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -8.776032326035741, "d_calc_s (cal/mol.K)": 2.382809610491991, "expt": -1.96, "calc_vdw": 0.783, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide"], "calc": -0.405, "PubChemID": 3024, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -27.99234347295645}, "mobley_7017274": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " phenanthrene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2011406503323966, "d_h_solv": 0.7021956993077862, "smiles": "c1ccc2c(c1)ccc3c2cccc3", "calc_h": -18.57914492582495, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "phenanthrene", "calc_charging": -5.997, "d_calc_h": 0.69962942632657, "d_h_conf": 0.061706734156365614, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -18.776792326365047, "d_calc_s (cal/mol.K)": 2.3493378861896907, "expt": -3.88, "calc_vdw": 0.733, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -5.264, "PubChemID": 995, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.65921491136995}, "mobley_5311804": {"d_charging": 0.016, "expt_reference": "10.1021/ct050097l", "nickname": " phenylmethanol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.9133020282903327, "d_h_solv": 0.7071722370113149, "smiles": "c1ccc(cc1)CO", "calc_h": -16.864004726510757, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "phenylmethanol", "calc_charging": -6.59, "d_calc_h": 0.7054302216750814, "d_h_conf": 0.050440693202191994, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -17.78531119287487, "d_calc_s (cal/mol.K)": 2.3680230091547108, "expt": -6.62, "calc_vdw": 1.458, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol", "aromatic"], "calc": -5.133, "PubChemID": 244, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.34598264803206}, "mobley_3266352": {"d_charging": 0.014, "expt_reference": "10.1139/v93-262", "nickname": " N-methyl-N-(2,2,2-trifluoroethyl)aniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.30694281794482464, "d_h_solv": 0.6965091567737237, "smiles": "CN(CC(F)(F)F)c1ccccc1", "calc_h": -16.607090090576094, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "N-methyl-N-(2,2,2-trifluoroethyl)aniline", "calc_charging": -6.288, "d_calc_h": 0.6939696403213436, "d_h_conf": 0.06022456078715809, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -16.9085564702756, "d_calc_s (cal/mol.K)": 2.330377429389728, "expt": -1.92, "calc_vdw": 2.324, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "aromatic"], "calc": -3.964, "PubChemID": 13238893, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.40513194893877}, "mobley_628951": {"d_charging": 0.007, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,2',6,6'-tetrachlorobiphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.27720969327418254, "d_h_solv": 0.7192822893598042, "smiles": "c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl", "calc_h": -14.332968932587391, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "1,3-dichloro-2-(2,6-dichlorophenyl)benzene", "calc_charging": -3.287, "d_calc_h": 0.7168252583325555, "d_h_conf": 0.060480692332995946, "d_vdw": 0.039, "d_expt": 0.12, "h_solv": -14.61459863128336, "d_calc_s (cal/mol.K)": 2.407799437877417, "expt": -2.28, "calc_vdw": 2.06, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -1.226, "PubChemID": 27588, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.96098920874524}, "mobley_1046331": {"d_charging": 0.012, "expt_reference": "J. 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0.09682956753134661, "d_h_solv": 0.7054870067937169, "smiles": "c1ccncc1", "calc_h": -13.082798493785958, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "pyridine", "calc_charging": -4.742, "d_calc_h": 0.7044019408108401, "d_h_conf": 0.038064117358450396, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -13.179612751354453, "d_calc_s (cal/mol.K)": 2.3638347698255058, "expt": -4.69, "calc_vdw": 1.234, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -3.508, "PubChemID": 1049, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.11403150691249}, "mobley_4375719": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " nonane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1737074900604371, "d_h_solv": 0.7062985110107629, "smiles": "CCCCCCCCC", "calc_h": 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"hydrazine", "calc_charging": -7.776, "d_calc_h": 0.701186360685946, "d_h_conf": 0.04019228177175523, "d_vdw": 0.012, "d_expt": 0.6, "h_solv": -17.876833733060383, "d_calc_s (cal/mol.K)": 2.352653812901523, "expt": -9.3, "calc_vdw": 1.267, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["hydrazine derivative"], "calc": -6.508, "PubChemID": 9321, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.75791509584966}, "mobley_8861672": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " 2,4-dimethylpyridine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.21537049776528683, "d_h_solv": 0.7139128548820792, "smiles": "Cc1ccnc(c1)C", "calc_h": -14.805313748896879, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2,4-dimethylpyridine", "calc_charging": -4.998, "d_calc_h": 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"d_h_solv": 0.6994253791564022, "smiles": "CCCC(=O)C", "calc_h": -15.13706723805808, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "pentan-2-one", "calc_charging": -5.415, "d_calc_h": 0.6979169602443952, "d_h_conf": 0.047131925343689256, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.24098631408731, "d_calc_s (cal/mol.K)": 2.3424487359804784, "expt": -3.52, "calc_vdw": 2.249, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -3.166, "PubChemID": 7895, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.15115625711246}, "mobley_210639": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 2-iodopropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.03471049731606573, "d_h_solv": 0.7010218552967827, "smiles": "CC(C)I", "calc_h": -9.628091908669376, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-iodopropane", "calc_charging": -2.15, "d_calc_h": 0.6999594853185068, "d_h_conf": 0.03789602078219429, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -9.662450413889148, "d_calc_s (cal/mol.K)": 2.348942687864286, "expt": -0.46, "calc_vdw": 1.658, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl iodide"], "calc": -0.492, "PubChemID": 6362, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.642602410428896}, "mobley_6896128": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " 3-methylheptane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1963227514818734, "d_h_solv": 0.7045698474844524, "smiles": "CCCC[C@@H](C)CC", "calc_h": -7.90145247912551, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "3-methylheptane", "calc_charging": 0.011, "d_calc_h": 0.702129182926195, "d_h_conf": 0.06345651536607452, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -8.090700728524784, "d_calc_s (cal/mol.K)": 2.357101453567318, "expt": 2.97, "calc_vdw": 3.019, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 3.03, "PubChemID": 11519, "notes": ["Renamed mobley_6896128 from 3-methylheptane to (3S)-3-methylheptane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -36.664271269916185}, "mobley_2725802": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 1-pyrrolidin-1-ylethanone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.24976530703846925, "d_h_solv": 0.7029798468274983, "smiles": "CC(=O)N1CCCC1", "calc_h": -20.85997867041806, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1-pyrrolidin-1-ylethanone", "calc_charging": -8.598, "d_calc_h": 0.700947215112898, "d_h_conf": 0.054015068732986456, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -21.117502223687165, "d_calc_s (cal/mol.K)": 2.352999701960046, "expt": -9.8, "calc_vdw": 0.767, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary carboxylic acid amide", "heterocyclic"], "calc": -7.831, "PubChemID": 77650, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.69940858768425}, "mobley_7360181": {"d_charging": 0.011, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " 1,1,1-trifluoro-2,2,2-trimethoxyethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5496391919283388, "d_h_solv": 0.7117842238875737, "smiles": "COC(C(F)(F)F)(OC)OC", "calc_h": -13.706627066176225, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "1,1,1-trifluoro-2,2,2-trimethoxyethane", "calc_charging": -4.661, "d_calc_h": 0.7080738466538453, "d_h_conf": 0.07343074264016998, "d_vdw": 0.028, "d_expt": 0.2, "h_solv": -14.253586517945998, "d_calc_s (cal/mol.K)": 2.3770219306923766, "expt": -0.8, "calc_vdw": 2.342, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative", "orthocarboxylic acid derivative", "orthoester"], "calc": -2.319, "PubChemID": 18927701, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from trimethyl orthotrifluoroacetate to 1,1,1-trifluoro-2,2,2-trimethoxyethane for better handling/standardization."], "calc_s (cal/mol.K)": -38.19428833196789}, "mobley_6733657": {"d_charging": 0.006, "expt_reference": "10.1021/jp806724u", "nickname": " chlordane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23315666046135572, "d_h_solv": 0.7046441791894725, "smiles": "C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "calc_h": -17.05164985513693, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.044, "iupac": "chlordane", "calc_charging": -3.005, "d_calc_h": 0.7017076908879282, "d_h_conf": 0.06561575565210093, "d_vdw": 0.043, "d_expt": 0.1, "h_solv": -17.284721073297206, "d_calc_s (cal/mol.K)": 2.3581614266749953, "expt": -3.44, "calc_vdw": -0.225, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "alkene"], "calc": -3.23, "PubChemID": 5993, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.35804076852903}, "mobley_2005792": {"d_charging": 0.012, "expt_reference": "10.1039/P29900000291", "nickname": " biphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.039102480636919776, "d_h_solv": 0.7019234959331764, "smiles": "c1ccc(cc1)c2ccccc2", "calc_h": -17.34398429887915, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "biphenyl", "calc_charging": -4.938, "d_calc_h": 0.6992588186698432, "d_h_conf": 0.062078386713408165, "d_vdw": 0.031, "d_expt": 0.2, "h_solv": -17.38754784132793, "d_calc_s (cal/mol.K)": 2.347935828354773, "expt": -2.7, "calc_vdw": 1.795, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -3.143, "PubChemID": 7095, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.", "Changed IUPAC name from biphenyle to biphenyl for better handling/standardization."], "calc_s (cal/mol.K)": -47.63033472708083}, "mobley_2008055": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " ethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.03641742974688326, "d_h_solv": 0.7180744744276223, "smiles": "CC", "calc_h": -5.609579375539397, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.015, "iupac": "ethane", "calc_charging": 0.014, "d_calc_h": 0.7174240534850755, "d_h_conf": 0.029190276715751494, "d_vdw": 0.015, "d_expt": 0.6, "h_solv": -5.65648360528141, "d_calc_s (cal/mol.K)": 2.406777955306641, "expt": 1.83, "calc_vdw": 2.451, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.465, "PubChemID": 6324, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -27.08227192869159}, "mobley_5690766": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " hexa-1,5-diene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3011072645169286, "d_h_solv": 0.7033434612513756, "smiles": "C=CCCC=C", "calc_h": -7.018910567767307, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "hexa-1,5-diene", "calc_charging": -0.639, "d_calc_h": 0.7017053912407408, "d_h_conf": 0.050084028143120976, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -7.309555106375492, "d_calc_s (cal/mol.K)": 2.3549075966318562, "expt": 1.01, "calc_vdw": 3.126, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.487, "PubChemID": 11598, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.882980270894873}, "mobley_9733743": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " butan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4308203516100891, "d_h_solv": 0.7096933117407539, "smiles": "CCCCN", "calc_h": -14.105984306230312, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "butan-1-amine", "calc_charging": -4.925, "d_calc_h": 0.7081533601097936, "d_h_conf": 0.05258612887180824, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -14.528375254823787, "d_calc_s (cal/mol.K)": 2.3766376364016746, "expt": -4.24, "calc_vdw": 1.964, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -2.961, "PubChemID": 8007, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.38046052735305}, "mobley_1944394": {"d_charging": 0.045, "expt_reference": "SAMPL4_Guthrie", "nickname": " benadryl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.238248485983981, "d_h_solv": 0.7153779540632856, "smiles": "CN(C)CCOC(c1ccccc1)c2ccccc2", "calc_h": -29.44038561339039, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.061, "iupac": "[2-benzhydryloxyethyl]-dimethyl-amine", "calc_charging": -10.353, "d_calc_h": 0.7106228071874006, "d_h_conf": 0.08733612103057314, "d_vdw": 0.041, "d_expt": 0.62, "h_solv": -30.68174577549064, "d_calc_s (cal/mol.K)": 2.3922056946742685, "expt": -9.34, "calc_vdw": 2.48, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "tertiary amine", "tertiary aliphatic amine (trialkylamine)", "aromatic"], "calc": -7.873, "PubChemID": 3100, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -72.33736580040379}, "mobley_8827942": {"d_charging": 0.007, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 1,2,4-trichlorodibenzo-p-dioxin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2453862961123065, "d_h_solv": 0.7119030078238326, "smiles": "c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl", "calc_h": -16.9978692647328, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.038, "iupac": "1,2,4-trichlorodibenzo-p-dioxin", "calc_charging": -3.135, "d_calc_h": 0.7094180161315082, "d_h_conf": 0.060659496058128995, "d_vdw": 0.037, "d_expt": 0.1, "h_solv": -17.24497579625539, "d_calc_s (cal/mol.K)": 2.3828107422228952, "expt": -4.05, "calc_vdw": -0.024, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["diaryl ether", "aryl chloride", "aromatic", "heterocyclic"], "calc": -3.16, "PubChemID": 38253, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.41244093487439}, "mobley_4934872": {"d_charging": 0.028, "expt_reference": "J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384", "nickname": " diethoxymethoxybenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.7824447066082285, "d_h_solv": 0.7072672646530604, "smiles": "CCOC(OCC)Oc1ccccc1", "calc_h": -22.13663916364567, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.045, "iupac": "diethoxymethoxybenzene", "calc_charging": -7.646, "d_calc_h": 0.7023851784790156, "d_h_conf": 0.08579438377457035, "d_vdw": 0.035, "d_expt": 0.6, "h_solv": -23.919327149568222, "d_calc_s (cal/mol.K)": 2.360641351779659, "expt": -5.23, "calc_vdw": 2.443, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["orthocarboxylic acid derivative", "orthoester", "aromatic"], "calc": -5.203, "PubChemID": 84440, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -56.79570405381744}, "mobley_2613240": {"d_charging": 0.016, "expt_reference": "SAMPL4_Guthrie", "nickname": " 1,2-dimethoxybenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5875717976878878, "d_h_solv": 0.7020495632075289, "smiles": "COc1ccccc1OC", "calc_h": -16.508946423176894, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "1,2-dimethoxybenzene", "calc_charging": -5.721, "d_calc_h": 0.7001234322019285, "d_h_conf": 0.05246316349658979, "d_vdw": 0.028, "d_expt": 0.1, "h_solv": -17.09900930799298, "d_calc_s (cal/mol.K)": 2.3506770091847184, "expt": -5.33, "calc_vdw": 1.666, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "aromatic"], "calc": -4.055, "PubChemID": 7043, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.77074097996611}, "mobley_7298388": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methyl-3-nitro-benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.27315679266387316, "d_h_solv": 0.7060082336995307, "smiles": "Cc1cccc(c1)[N+](=O)[O-]", "calc_h": -15.085548507240674, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1-methyl-3-nitro-benzene", "calc_charging": -3.685, "d_calc_h": 0.7042310486211386, "d_h_conf": 0.05105760287860364, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -15.355164262750359, "d_calc_s (cal/mol.K)": 2.3638687382371124, "expt": -3.45, "calc_vdw": 0.407, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro", "aromatic"], "calc": -3.278, "PubChemID": 7422, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.60271174657278}, "mobley_3762186": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " dichloromethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.013703173089645833, "d_h_solv": 0.7106349104481886, "smiles": "C(Cl)Cl", "calc_h": -9.03898172733534, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "dichloromethane", "calc_charging": -1.583, "d_calc_h": 0.7102089327676407, "d_h_conf": 0.021035375254794198, "d_vdw": 0.018, "d_expt": 0.6, "h_solv": -9.0194730635434, "d_calc_s (cal/mol.K)": 2.382817367228579, "expt": -1.31, "calc_vdw": 1.621, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.038, "PubChemID": 6344, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.444345890777598}, "mobley_6714389": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " methanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.30483770813256184, "d_h_solv": 0.712845483067999, "smiles": "CN", "calc_h": -12.795467407126125, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.017, "iupac": "methanamine", "calc_charging": -5.29, "d_calc_h": 0.7120835249958641, "d_h_conf": 0.029011054380845145, "d_vdw": 0.013, "d_expt": 0.6, "h_solv": -13.10011039812392, "d_calc_s (cal/mol.K)": 2.3890203646577404, "expt": -4.55, "calc_vdw": 1.707, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -3.583, "PubChemID": 6329, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.898767087459756}, "mobley_5326154": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " N,N-dimethylaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08697263578838252, "d_h_solv": 0.7055455582493876, "smiles": "CN(C)c1ccccc1", "calc_h": -18.451697788030287, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "N,N-dimethylaniline", "calc_charging": -6.034, "d_calc_h": 0.703706008388302, "d_h_conf": 0.05459020641166602, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -18.522970228429962, "d_calc_s (cal/mol.K)": 2.3625305751865344, "expt": -3.45, "calc_vdw": 1.608, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "aromatic"], "calc": -4.426, "PubChemID": 949, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.04242088891594}, "mobley_5494918": {"d_charging": 0.003, "expt_reference": "10.1021/cr60306a003", "nickname": " 1,1,2,3,3,3-hexafluoroprop-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09012534776227507, "d_h_solv": 0.7130417715358649, "smiles": "C(=C(F)F)(C(F)(F)F)F", "calc_h": -6.462370322868082, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "1,1,2,3,3,3-hexafluoroprop-1-ene", "calc_charging": -1.125, "d_calc_h": 0.7120439251679062, "d_h_conf": 0.03626442764211679, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -6.558627734927592, "d_calc_s (cal/mol.K)": 2.3894526049667486, "expt": 2.93, "calc_vdw": 3.43, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 2.305, "PubChemID": 83439, "notes": ["Updated correcting an error in the Rizzo/Mobley sets that had arisen from confusing the abbreviation HFP with hexafluoropropan-2-ol versus hexafluoropropene. Reference: Wilhelm, E., Battino, R., Wilcock, R. J., Chem. Rev. 1977, 77, 223-262.\n", "Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -29.405904151829894}, "mobley_9197172": {"d_charging": 0.002, "expt_reference": "10.1021/ct050097l", "nickname": " oct-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23881846798451523, "d_h_solv": 0.71424501745672, "smiles": "CCCCCCC=C", "calc_h": -8.484226515383853, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "oct-1-ene", "calc_charging": -0.33, "d_calc_h": 0.7120699690952835, "d_h_conf": 0.06346049951371051, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -8.728365087281436, "d_calc_s (cal/mol.K)": 2.390274211921543, "expt": 1.92, "calc_vdw": 3.224, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.895, "PubChemID": 8125, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.1661127465499}, "mobley_2493732": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1-dichloroethylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09220078863176599, "d_h_solv": 0.7089838060207623, "smiles": "C=C(Cl)Cl", "calc_h": -6.840226595537388, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.019, "iupac": "1,1-dichloroethylene", "calc_charging": -0.843, "d_calc_h": 0.7085272003224582, "d_h_conf": 0.026327294149311065, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -6.92557097912354, "d_calc_s (cal/mol.K)": 2.3772661691924144, "expt": 0.25, "calc_vdw": 1.951, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketene acetal or derivative", "halogen derivative"], "calc": 1.108, "PubChemID": 6366, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -26.65848262799728}, "mobley_8426916": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " N-ethylethanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1289084195319194, "d_h_solv": 0.701536831016753, "smiles": "CCNCC", "calc_h": -15.58409522920374, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "N-ethylethanamine", "calc_charging": -5.05, "d_calc_h": 0.6998190423562862, "d_h_conf": 0.05448227910852418, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -15.713513372700977, "d_calc_s (cal/mol.K)": 2.3487018077764272, "expt": -4.07, "calc_vdw": 2.064, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "calc": -2.986, "PubChemID": 8021, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.25421844441972}, "mobley_7227357": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " pentan-3-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2501130327076621, "d_h_solv": 0.7185783536058366, "smiles": "CCC(CC)O", "calc_h": -15.428056690141602, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "pentan-3-ol", "calc_charging": -4.869, "d_calc_h": 0.7170329934807784, "d_h_conf": 0.05534036401136467, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.684233499160676, "d_calc_s (cal/mol.K)": 2.4066448372303, "expt": -4.35, "calc_vdw": 2.083, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -2.786, "PubChemID": 11428, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.40166590689788}, "mobley_4371692": {"d_charging": 0.038, "expt_reference": "SAMPL4_Guthrie", "nickname": " 1-amino-4-hydroxyanthraquinone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.261325887312488, "d_h_solv": 0.7110749929114952, "smiles": "c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N", "calc_h": -26.62519376117416, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.052, "iupac": "1-amino-4-hydroxy-9,10-anthracenedione", "calc_charging": -9.745, "d_calc_h": 0.7012410998733687, "d_h_conf": 0.11881841408127515, "d_vdw": 0.036, "d_expt": 0.28, "h_solv": -28.88492484951827, "d_calc_s (cal/mol.K)": 2.358431886248719, "expt": -9.53, "calc_vdw": -1.239, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "phenol or hydroxyhetarene", "primary amine", "primary aromatic amine", "aromatic"], "calc": -10.984, "PubChemID": 8323, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -52.46082093300071}, "mobley_8705848": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-Propanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0606702374491423, "d_h_solv": 0.7025224047156071, "smiles": "CC(C)NC(C)C", "calc_h": -17.631308300376986, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "N-isopropylpropan-2-amine", "calc_charging": -4.457, "d_calc_h": 0.7002261890181145, "d_h_conf": 0.05800036263892766, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -17.69715324087231, "d_calc_s (cal/mol.K)": 2.350724614691497, "expt": -3.22, "calc_vdw": 2.472, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "calc": -1.985, "PubChemID": 7912, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -52.4779751815428}, "mobley_2859600": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " styrene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.01919090239802272, "d_h_solv": 0.7050340866337363, "smiles": "C=Cc1ccccc1", "calc_h": -11.604660260454693, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "styrene", "calc_charging": -3.302, "d_calc_h": 0.703401952168578, "d_h_conf": 0.0479691539027011, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -11.587237345998359, "d_calc_s (cal/mol.K)": 2.360832835781895, "expt": -1.24, "calc_vdw": 2.224, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene", "aromatic"], "calc": -1.078, "PubChemID": 7501, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.306591515863474}, "mobley_4177472": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 2,3,4-trimethylpentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.09621608283246046, "d_h_solv": 0.7133986895366639, "smiles": "CC(C)C(C)C(C)C", "calc_h": -8.418077251488285, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "2,3,4-trimethylpentane", "calc_charging": 0.013, "d_calc_h": 0.7142367151114556, "d_h_conf": 0.09216988331250077, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -8.316828524364297, "d_calc_s (cal/mol.K)": 2.3976739248343724, "expt": 2.56, "calc_vdw": 2.661, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.674, "PubChemID": 11269, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.203009396237746}, "mobley_8207196": {"d_charging": 0.021, "expt_reference": "10.1021/jp806724u", "nickname": " simazine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.4733242160650788, "d_h_solv": 0.7027896793877784, "smiles": "CCNc1nc(nc(n1)Cl)NCC", "calc_h": -30.26747105668619, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "simazine", "calc_charging": -10.757, "d_calc_h": 0.6997257507174609, "d_h_conf": 0.06574697936200019, "d_vdw": 0.033, "d_expt": 0.1, "h_solv": -31.742308174348935, "d_calc_s (cal/mol.K)": 2.350534168465148, "expt": -10.22, "calc_vdw": -0.157, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic/aromatic amine (alkylarylamine)", "aryl chloride", "aromatic", "heterocyclic"], "calc": -10.914, "PubChemID": 5216, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -64.91185999223944}, "mobley_6082662": {"d_charging": 0.015, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " 4-nitroaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6131639453597841, "d_h_solv": 0.714853786383079, "smiles": "c1cc(ccc1N)N(=O)=O", "calc_h": -21.670720005635303, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "4-nitroaniline", "calc_charging": -9.013, "d_calc_h": 0.7129184818483089, "d_h_conf": 0.052323543493988454, "d_vdw": 0.026, "d_expt": 0.1, "h_solv": -22.28038056141991, "d_calc_s (cal/mol.K)": 2.39325645103333, "expt": -9.82, "calc_vdw": -0.403, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "nitro", "aromatic"], "calc": -9.416, "PubChemID": 7475, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.10253230130908}, "mobley_7015518": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " methoxymethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.03934818379569446, "d_h_solv": 0.70364006093947, "smiles": "COC", "calc_h": -9.353718464959456, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "methoxymethane", "calc_charging": -2.701, "d_calc_h": 0.7027968936211448, "d_h_conf": 0.032613262627351154, "d_vdw": 0.016, "d_expt": 0.6, "h_solv": -9.392849750111287, "d_calc_s (cal/mol.K)": 2.357965330860304, "expt": -1.91, "calc_vdw": 1.847, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether"], "calc": -0.853, "PubChemID": 8254, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -28.511549438066268}, "mobley_5026370": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " pyridine-4-carbonitrile", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.17741611217551254, "d_h_solv": 0.6987953473363546, "smiles": "c1cnccc1C#N", "calc_h": -17.706148437322554, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "pyridine-4-carbonitrile", "calc_charging": -6.005, "d_calc_h": 0.69748196404812, "d_h_conf": 0.04223238730155605, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -17.88787580924584, "d_calc_s (cal/mol.K)": 2.3409907635846197, "expt": -6.02, "calc_vdw": 0.239, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carbonitrile", "aromatic", "heterocyclic"], "calc": -5.765, "PubChemID": 7506, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.05080810773958}, "mobley_2183616": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " sec-butylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2621951041055432, "d_h_solv": 0.7169938862868135, "smiles": "CC[C@H](C)c1ccccc1", "calc_h": -12.590489164816972, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "sec-butylbenzene", "calc_charging": -2.841, "d_calc_h": 0.7151834294822039, "d_h_conf": 0.06316528793024884, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -12.868918798151117, "d_calc_s (cal/mol.K)": 2.40113691694506, "expt": -0.45, "calc_vdw": 2.622, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.22, "PubChemID": 8680, "notes": ["Renamed mobley_2183616 from sec-butylbenzene to [(1S)-1-methylpropyl]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -41.49082396383355}, "mobley_2068538": {"d_charging": 0.0, "expt_reference": "10.1039/P29900000291", "nickname": " propane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.020456513293879184, "d_h_solv": 0.7014217284143683, "smiles": "CCC", "calc_h": -6.060893992849742, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "propane", "calc_charging": 0.014, "d_calc_h": 0.7004489509110388, "d_h_conf": 0.03590032594147476, "d_vdw": 0.018, "d_expt": 0.2, "h_solv": -6.081492989767138, "d_calc_s (cal/mol.K)": 2.350092882704983, "expt": 2.0, "calc_vdw": 2.481, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.495, "PubChemID": 6334, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -28.69660906540246}, "mobley_8578590": {"d_charging": 0.014, "expt_reference": "10.1080/09593338709384509 and 10.1038/313384a0", "nickname": " methylsulfinylmethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06278156130359377, "d_h_solv": 0.7043186224050183, "smiles": "CS(=O)C", "calc_h": -19.71136154350461, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "methylsulfinylmethane", "calc_charging": -9.563, "d_calc_h": 0.7033677732282406, "d_h_conf": 0.03548746266629575, "d_vdw": 0.019, "d_expt": 0.5699999999999994, "h_solv": -19.77349751132885, "d_calc_s (cal/mol.K)": 2.36048000248055, "expt": -9.280000000000001, "calc_vdw": 1.32, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["sulfoxide"], "calc": -8.243, "PubChemID": 679, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Updated 10/22/13 using the mean of experimental data from two sources from J. Peter Guthrie --  Watts & Brimblecombe (1987) and Taft & Abraham et al. (1985). Uncertainty taken as the standard deviation across the two datapoints..\n"], "calc_s (cal/mol.K)": -38.46507309577263}, "mobley_2725215": {"d_charging": 0.015, "expt_reference": "10.1021/jp806724u", "nickname": " nitralin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.9623155597644831, "d_h_solv": 0.7028969710051536, "smiles": "CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]", "calc_h": -31.739433984404968, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.05, "iupac": "nitralin", "calc_charging": -10.908, "d_calc_h": 0.6981628160574224, "d_h_conf": 0.08603816512208112, "d_vdw": 0.047, "d_expt": 1.93, "h_solv": -32.69455088648682, "d_calc_s (cal/mol.K)": 2.3476469545969163, "expt": -7.98, "calc_vdw": -0.338, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "nitro", "sulfone", "aromatic"], "calc": -11.246, "PubChemID": 20848, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -68.73531438673476}, "mobley_3183805": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2,4-trimethylbenzene", "expt_s (cal/K.mol)": -37.523942, "expt_h": -10.11951404, "h_conf": 0.16846025546035762, "d_h_solv": 0.7038288936072227, "smiles": "Cc1ccc(c(c1)C)C", "calc_h": -13.11259239638457, "d_expt_s (cal/K.mol)": 1.62046068, "d_expt_h": 0.478012, "d_calc": 0.03, "iupac": "1,2,4-trimethylbenzene", "calc_charging": -3.058, "d_calc_h": 0.7016600571926894, "d_h_conf": 0.05606379783063981, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -13.283355194263985, "d_calc_s (cal/mol.K)": 2.3555294334007866, "expt": -0.86, "calc_vdw": 2.263, "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.795, "PubChemID": 7247, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.313407333169785}, "mobley_63712": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methylpiperidine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1163574623412429, "d_h_solv": 0.712960991013194, "smiles": "CN1CCCCC1", "calc_h": -17.696835927481516, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1-methylpiperidine", "calc_charging": -4.554, "d_calc_h": 0.710979266255091, "d_h_conf": 0.053822959570783944, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -17.820237444523983, "d_calc_s (cal/mol.K)": 2.3864846716856833, "expt": -3.88, "calc_vdw": 1.087, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic amine (trialkylamine)", "heterocyclic"], "calc": -3.467, "PubChemID": 12291, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -47.727103563580464}, "mobley_6843802": {"d_charging": 0.025, "expt_reference": "J. Lu, 1994, Ph.D. Thesis, University of Western Ontario", "nickname": " 1,2,2-trifluoroethoxybenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.32761968526437346, "d_h_solv": 0.7123548785762875, "smiles": "c1ccc(cc1)O[C@@H](C(F)F)F", "calc_h": -14.116911269653428, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.038, "iupac": "1,2,2-trifluoroethoxybenzene", "calc_charging": -5.406, "d_calc_h": 0.710055730879692, "d_h_conf": 0.05844690008188772, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -14.447235410327123, "d_calc_s (cal/mol.K)": 2.384946588812439, "expt": -1.29, "calc_vdw": 2.363, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl fluoride", "aromatic"], "calc": -3.043, "PubChemID": 21269179, "notes": ["Renamed mobley_6843802 from 1,2,2-trifluoroethoxybenzene to [(1R)-1,2,2-trifluoroethoxy]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -37.14208039461154}, "mobley_1717215": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " methyl formate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1141946453708534, "d_h_solv": 0.6946307074040371, "smiles": "COC=O", "calc_h": -12.81024179349879, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.019, "iupac": "methyl formate", "calc_charging": -5.29, "d_calc_h": 0.6938359888337248, "d_h_conf": 0.03169250939800063, "d_vdw": 0.016, "d_expt": 0.6, "h_solv": -12.931246700565355, "d_calc_s (cal/mol.K)": 2.328009686457375, "expt": -2.78, "calc_vdw": 1.263, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -4.028, "PubChemID": 7865, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -29.45578330873316}, "mobley_8427539": {"d_charging": 0.014, "expt_reference": "10.1039/P29900000291", "nickname": " propionamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.23744377586796694, "d_h_solv": 0.6990617290103655, "smiles": "CCC(=O)N", "calc_h": -20.135127307716175, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "propionamide", "calc_charging": -9.643, "d_calc_h": 0.6977938167938662, "d_h_conf": 0.04136732497318662, "d_vdw": 0.02, "d_expt": 0.2, "h_solv": -20.37921828738979, "d_calc_s (cal/mol.K)": 2.341795821474097, "expt": -9.4, "calc_vdw": 1.332, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary carboxylic acid amide"], "calc": -8.31, "PubChemID": 6578, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -39.661671332269584}, "mobley_1278715": {"d_charging": 0.001, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " hexachloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.04693567407284035, "d_h_solv": 0.6946570595825117, "smiles": "C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl", "calc_h": -10.38144277165884, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "hexachloroethane", "calc_charging": -0.115, "d_calc_h": 0.6937812933645121, "d_h_conf": 0.033858492160064264, "d_vdw": 0.029, "d_expt": 0.1, "h_solv": -10.427403002274628, "d_calc_s (cal/mol.K)": 2.3289858381119957, "expt": -0.64, "calc_vdw": 1.0, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 0.885, "PubChemID": 6214, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.78783421653141}, "mobley_9671033": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-nitropropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09281927768318966, "d_h_solv": 0.697152718824134, "smiles": "CCC[N+](=O)[O-]", "calc_h": -10.97424107538427, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "1-nitropropane", "calc_charging": -2.424, "d_calc_h": 0.6958071019521684, "d_h_conf": 0.043127851071741906, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -11.069455843729786, "d_calc_s (cal/mol.K)": 2.3349146825927742, "expt": -3.34, "calc_vdw": 0.792, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro"], "calc": -1.632, "PubChemID": 7903, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.334030103586354}, "mobley_1728386": {"d_charging": 0.016, "expt_reference": "10.1039/P29900000291", "nickname": " benzamide", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.30068375462629116, "d_h_solv": 0.707714762880539, "smiles": "c1ccc(cc1)C(=O)N", "calc_h": -23.349157428412582, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "benzamide", "calc_charging": -11.202, "d_calc_h": 0.7059474331412584, "d_h_conf": 0.04988359712014088, "d_vdw": 0.026, "d_expt": 0.2, "h_solv": -23.649617346985604, "d_calc_s (cal/mol.K)": 2.3698963167506495, "expt": -11.0, "calc_vdw": 0.79, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary carboxylic acid amide", "aromatic"], "calc": -10.412, "PubChemID": 2331, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -43.3914386329451}, "mobley_3546460": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " hexan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2387765673481169, "d_h_solv": 0.7011582320956163, "smiles": "CCCCCCO", "calc_h": -15.252272926481965, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "hexan-1-ol", "calc_charging": -5.15, "d_calc_h": 0.6987553346793589, "d_h_conf": 0.06500683078622593, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -15.501638558219138, "d_calc_s (cal/mol.K)": 2.3456544024194628, "expt": -4.4, "calc_vdw": 2.15, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary alcohol"], "calc": -3.0, "PubChemID": 8103, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.09432475761182}, "mobley_2802855": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " 1-bromobutane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.12526878544177797, "d_h_solv": 0.707056443313801, "smiles": "CCCCBr", "calc_h": -9.518413968033201, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "1-bromobutane", "calc_charging": -1.08, "d_calc_h": 0.705648861187932, "d_h_conf": 0.04803722038794591, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -9.646197071426823, "d_calc_s (cal/mol.K)": 2.368126373402489, "expt": -0.4, "calc_vdw": 1.785, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl bromide"], "calc": 0.705, "PubChemID": 8002, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.28949846732585}, "mobley_1650157": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpropan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.060662574957772164, "d_h_solv": 0.7019787507006386, "smiles": "CC(C)(C)O", "calc_h": -15.027152062393725, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "2-methylpropan-2-ol", "calc_charging": -5.275, "d_calc_h": 0.7004616112799128, "d_h_conf": 0.04596300482938549, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -15.094357564619765, "d_calc_s (cal/mol.K)": 2.3508556218884005, "expt": -4.47, "calc_vdw": 1.987, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary alcohol"], "calc": -3.288, "PubChemID": 6386, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -39.373308946482396}, "mobley_252413": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 2,2-dimethylpentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.012085632136314377, "d_h_solv": 0.7037645694800336, "smiles": "CCCC(C)(C)C", "calc_h": -8.496696172538577, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "2,2-dimethylpentane", "calc_charging": 0.011, "d_calc_h": 0.7015549097915879, "d_h_conf": 0.05914985190554785, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -8.518890638461134, "d_calc_s (cal/mol.K)": 2.35476866587905, "expt": 2.88, "calc_vdw": 2.675, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.686, "PubChemID": 11542, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.506946746733455}, "mobley_4483973": {"d_charging": 0.006, "expt_reference": "10.1021/ct050097l", "nickname": " fluorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11305730447924996, "d_h_solv": 0.6972394936036124, "smiles": "c1ccc(cc1)F", "calc_h": -9.70654236842347, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "fluorobenzene", "calc_charging": -2.113, "d_calc_h": 0.6960847552503878, "d_h_conf": 0.04122029804829434, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -9.827237917211855, "d_calc_s (cal/mol.K)": 2.3359538288005575, "expt": -0.8, "calc_vdw": 2.073, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl fluoride", "aromatic"], "calc": -0.041, "PubChemID": 10008, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.41838795379329}, "mobley_3982371": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " methyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10645391129456842, "d_h_solv": 0.6988466416747168, "smiles": "CC(=O)OC", "calc_h": -13.610062945746904, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "methyl acetate", "calc_charging": -5.364, "d_calc_h": 0.69776573413521, "d_h_conf": 0.03714646064917997, "d_vdw": 0.019, "d_expt": 0.6, "h_solv": -13.721976526072934, "d_calc_s (cal/mol.K)": 2.3414806951461298, "expt": -3.13, "calc_vdw": 1.534, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.83, "PubChemID": 6584, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.8024918522452}, "mobley_1922649": {"d_charging": 0.016, "expt_reference": "10.1021/jp806724u", "nickname": " methylparathion", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.1962615807465184, "d_h_solv": 0.7118613801927888, "smiles": "COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]", "calc_h": -24.627616174555442, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "methylparathion", "calc_charging": -10.383, "d_calc_h": 0.7084440636972837, "d_h_conf": 0.07151540268275618, "d_vdw": 0.037, "d_expt": 0.1, "h_solv": -25.82705515310845, "d_calc_s (cal/mol.K)": 2.379917492486508, "expt": -7.19, "calc_vdw": -0.083, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro", "thiophosphoric acid ester", "aromatic"], "calc": -10.466, "PubChemID": 4130, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from methyparathion to methylparathion for better handling/standardization."], "calc_s (cal/mol.K)": -47.498293391096574}, "mobley_7676709": {"d_charging": 0.011, "expt_reference": "SAMPL4_Guthrie", "nickname": " d-piperitone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.24426128407818726, "d_h_solv": 0.7164227744307801, "smiles": "CC1=CC(=O)[C@@H](CC1)C(C)C", "calc_h": -17.908005091287123, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "6-isopropyl-3-methyl-1-cyclohex-2-enone", "calc_charging": -5.637, "d_calc_h": 0.7139750811844201, "d_h_conf": 0.06544168862639499, "d_vdw": 0.031, "d_expt": 0.1, "h_solv": -18.1599534017658, "d_calc_s (cal/mol.K)": 2.3972406707191984, "expt": -4.51, "calc_vdw": 1.811, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "alkene"], "calc": -3.825, "PubChemID": 61362, "notes": ["Renamed mobley_7676709 from 6-isopropyl-3-methyl-1-cyclohex-2-enone to (6S)-6-isopropyl-3-methyl-cyclohex-2-en-1-one (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -47.23463052586659}, "mobley_6981465": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " isopropyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20438776825178379, "d_h_solv": 0.705274219082103, "smiles": "CC(C)OC(=O)C", "calc_h": -15.474118127945985, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "isopropyl acetate", "calc_charging": -5.43, "d_calc_h": 0.7036896909646722, "d_h_conf": 0.04840422076781407, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -15.67760057734599, "d_calc_s (cal/mol.K)": 2.3619234763050043, "expt": -2.64, "calc_vdw": 2.058, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.371, "PubChemID": 7915, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.59405711201068}, "mobley_8467917": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " hept-2-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06460602639307562, "d_h_solv": 0.7113090274182853, "smiles": "CCCC/C=C/C", "calc_h": -8.0853624499523, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "hept-2-ene", "calc_charging": -0.404, "d_calc_h": 0.7092745682374806, "d_h_conf": 0.05728709271438473, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -8.149654690569974, "d_calc_s (cal/mol.K)": 2.3806415815989794, "expt": 1.68, "calc_vdw": 3.185, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.78, "PubChemID": 11611, "notes": ["Renamed mobley_8467917 from hept-2-ene to (E)-hept-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -36.442604225900716}, "mobley_1896013": {"d_charging": 0.071, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " xylose", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 9.014579277383147, "d_h_solv": 0.705743538066922, "smiles": "C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O", "calc_h": -28.36084020121234, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.076, "iupac": "(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol", "calc_charging": -13.185, "d_calc_h": 0.7005270511364461, "d_h_conf": 0.08615732122498036, "d_vdw": 0.026, "d_expt": 0.27, "h_solv": -37.37188185778912, "d_calc_s (cal/mol.K)": 2.3633660957493534, "expt": -20.52, "calc_vdw": -0.963, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["hemiacetal", "secondary alcohol", "1,2-diol", "heterocyclic"], "calc": -14.148, "PubChemID": 6027, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from d-xylose to (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol for better handling/standardization."], "calc_s (cal/mol.K)": -47.67009961835433}, "mobley_5263791": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " 1-ethylnaphthalene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07372743434053337, "d_h_solv": 0.7147064348857411, "smiles": "CCc1cccc2c1cccc2", "calc_h": -16.24386310486625, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "1-ethylnaphthalene", "calc_charging": -4.659, "d_calc_h": 0.7121825411891654, "d_h_conf": 0.06141410041786188, "d_vdw": 0.032, "d_expt": 0.6, "h_solv": -16.318300875607253, "d_calc_s (cal/mol.K)": 2.391234889889929, "expt": -2.4, "calc_vdw": 1.698, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -2.961, "PubChemID": 14315, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.550941153333056}, "mobley_8124669": {"d_charging": 0.023, "expt_reference": "10.1021/jp806724u", "nickname": " alachlor", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.8343151942528871, "d_h_solv": 0.7119442047050208, "smiles": "CCc1cccc(c1N(COC)C(=O)CCl)CC", "calc_h": -24.1888888389567, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.05, "iupac": "alachlor", "calc_charging": -9.332, "d_calc_h": 0.707428886288056, "d_h_conf": 0.08393747274835048, "d_vdw": 0.044, "d_expt": 0.29, "h_solv": -25.014192973277442, "d_calc_s (cal/mol.K)": 2.378647147904654, "expt": -8.21, "calc_vdw": 2.481, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["hemiaminal", "alkyl chloride", "tertiary carboxylic acid amide", "aromatic"], "calc": -6.851, "PubChemID": 2078, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -58.151564108524916}, "mobley_6688723": {"d_charging": 0.016, "expt_reference": "SAMPL4_Guthrie", "nickname": " 3,5-Dichlorosyringol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.833751924084752, "d_h_solv": 0.710350330141297, "smiles": "COc1c(cc(c(c1O)OC)Cl)Cl", "calc_h": -20.68862528572936, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "3,5-dichloro-2,6-dimethoxyphenol", "calc_charging": -6.903, "d_calc_h": 0.7078125839794758, "d_h_conf": 0.060690870561314586, "d_vdw": 0.033, "d_expt": 0.38, "h_solv": -21.523677090297646, "d_calc_s (cal/mol.K)": 2.3772563748036815, "expt": -6.44, "calc_vdw": 0.923, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aryl chloride", "aromatic"], "calc": -5.98, "PubChemID": 93462, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -49.332970939893876}, "mobley_3210206": {"d_charging": 0.028, "expt_reference": "10.1021/jp806724u", "nickname": " 1,2-dinitroxypropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2350424961424444, "d_h_solv": 0.7185985868847948, "smiles": "C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]", "calc_h": -19.298808081242896, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "1,2-dinitroxypropane", "calc_charging": -4.625, "d_calc_h": 0.716913176124318, "d_h_conf": 0.0526597142519642, "d_vdw": 0.027, "d_expt": 0.1, "h_solv": -19.550827896465204, "d_calc_s (cal/mol.K)": 2.4080938801857084, "expt": -4.95, "calc_vdw": -1.02, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitrate"], "calc": -5.646, "PubChemID": 21075956, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.791742684027824}, "mobley_7364468": {"d_charging": 0.011, "expt_reference": "10.1021/jp806724u", "nickname": " 3,5,5-trimethylcyclohex-2-en-1-one", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.25141219293118666, "d_h_solv": 0.7149816779493654, "smiles": "CC1=CC(=O)CC(C1)(C)C", "calc_h": -17.416831914666545, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "3,5,5-trimethylcyclohex-2-en-1-one", "calc_charging": -5.833, "d_calc_h": 0.7128708779694127, "d_h_conf": 0.05772146639995736, "d_vdw": 0.03, "d_expt": 1.37, "h_solv": -17.68181980534447, "d_calc_s (cal/mol.K)": 2.3933883587477673, "expt": -5.18, "calc_vdw": 1.744, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "alkene"], "calc": -4.088, "PubChemID": 6544, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from isophorone to 3,5,5-trimethylcyclohex-2-en-1-one for better handling/standardization."], "calc_s (cal/mol.K)": -44.70512129688595}, "mobley_8713762": {"d_charging": 0.014, "expt_reference": "10.1021/jp806724u", "nickname": " vernolate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3646176256146905, "d_h_solv": 0.7103752352344924, "smiles": "CCCN(CCC)C(=O)SCCC", "calc_h": -22.243414692640727, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "N,N-dipropyl(propylsulfanyl)formamide", "calc_charging": -7.228, "d_calc_h": 0.7066368983296109, "d_h_conf": 0.07789771970500815, "d_vdw": 0.038, "d_expt": 1.36, "h_solv": -22.61384986768662, "d_calc_s (cal/mol.K)": 2.3738658931364918, "expt": -4.13, "calc_vdw": 2.659, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiocarbamic acid ester"], "calc": -4.569, "PubChemID": 16003, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from vernolate to N,N-dipropyl(propylsulfanyl)formamide for better handling/standardization."], "calc_s (cal/mol.K)": -59.280277352476034}, "mobley_5561855": {"d_charging": 0.006, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " 2,2',4,6,6'-pentachlorobiphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2901047668310807, "d_h_solv": 0.7030145283571911, "smiles": "c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl", "calc_h": -13.073053303545748, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene", "calc_charging": -2.42, "d_calc_h": 0.7004678793082855, "d_h_conf": 0.060742243582704906, "d_vdw": 0.04, "d_expt": 0.1, "h_solv": -13.367701875221224, "d_calc_s (cal/mol.K)": 2.353208262671264, "expt": -1.96, "calc_vdw": 1.943, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": -0.477, "PubChemID": 91662, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.247369792204424}, "mobley_9281946": {"d_charging": 0.017, "expt_reference": "10.1021/jp806724u", "nickname": " parathion", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.5865114307769297, "d_h_solv": 0.7080838725374137, "smiles": "CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]", "calc_h": -26.738969286678184, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.045, "iupac": "diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane", "calc_charging": -10.124, "d_calc_h": 0.7042165330145872, "d_h_conf": 0.07644592733170602, "d_vdw": 0.041, "d_expt": 0.1, "h_solv": -28.33021565655397, "d_calc_s (cal/mol.K)": 2.3667712101121388, "expt": -6.74, "calc_vdw": 0.913, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro", "thiophosphoric acid ester", "aromatic"], "calc": -9.211, "PubChemID": 991, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization."], "calc_s (cal/mol.K)": -58.789097054094206}, "mobley_2354112": {"d_charging": 0.019, "expt_reference": "10.1021/ct050097l", "nickname": " 3-ethylphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4795060850173753, "d_h_solv": 0.7139565903781907, "smiles": "CCc1cccc(c1)O", "calc_h": -17.91703714880714, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "3-ethylphenol", "calc_charging": -6.976, "d_calc_h": 0.7118586376168063, "d_h_conf": 0.05597970192137588, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -18.400861001556038, "d_calc_s (cal/mol.K)": 2.3901496769013653, "expt": -6.25, "calc_vdw": 1.704, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -5.272, "PubChemID": 12101, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.41166241424498}, "mobley_8882696": {"d_charging": 0.008, "expt_reference": "10.1021/ct050097l", "nickname": " tetrahydrofuran", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.06882622963769836, "d_h_solv": 0.708988364851603, "smiles": "C1CCOC1", "calc_h": -12.321685796920065, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "tetrahydrofuran", "calc_charging": -3.216, "d_calc_h": 0.7078596172526384, "d_h_conf": 0.04051548687890669, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -12.380107819163458, "d_calc_s (cal/mol.K)": 2.375319169650912, "expt": -3.47, "calc_vdw": 1.014, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether", "heterocyclic"], "calc": -2.201, "PubChemID": 8028, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.944946493107715}, "mobley_1323538": {"d_charging": 0.019, "expt_reference": "10.1039/P29900000291", "nickname": " triethylphosphate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.3001964068369964, "d_h_solv": 0.707879004855281, "smiles": "CCOP(=O)(OCC)OCC", "calc_h": -27.84685943454133, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "triethylphosphate", "calc_charging": -12.382, "d_calc_h": 0.7047222434491998, "d_h_conf": 0.07027124522781031, "d_vdw": 0.031, "d_expt": 0.2, "h_solv": -29.141947187722415, "d_calc_s (cal/mol.K)": 2.3669055162386514, "expt": -7.5, "calc_vdw": 2.131, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phosphoric acid ester"], "calc": -10.251, "PubChemID": 6535, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -59.01680172578009}, "mobley_628086": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1,1-trifluoropropan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.7648432061212879, "d_h_solv": 0.7121898867947536, "smiles": "C[C@@H](C(F)(F)F)O", "calc_h": -14.041463029519946, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "1,1,1-trifluoropropan-2-ol", "calc_charging": -5.802, "d_calc_h": 0.7109494657652535, "d_h_conf": 0.04271203379339173, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -14.803053697581644, "d_calc_s (cal/mol.K)": 2.3860100050685347, "expt": -4.16, "calc_vdw": 2.284, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol", "halogen derivative"], "calc": -3.518, "PubChemID": 9774, "notes": ["Renamed mobley_628086 from 1,1,1-trifluoropropan-2-ol to (2S)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -35.29586795076286}, "mobley_5072416": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methoxyaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4753434130883319, "d_h_solv": 0.7046310671351717, "smiles": "COc1ccccc1N", "calc_h": -20.373013561360494, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "2-methoxyaniline", "calc_charging": -7.99, "d_calc_h": 0.7027298451475218, "d_h_conf": 0.0519974926089154, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -20.85053847596465, "d_calc_s (cal/mol.K)": 2.359114249643879, "expt": -6.12, "calc_vdw": 1.219, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "primary amine", "primary aromatic amine", "aromatic"], "calc": -6.771, "PubChemID": 7000, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.62137702955054}, "mobley_1199854": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1-iodopropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.05131025064134323, "d_h_solv": 0.7006365902913368, "smiles": "CCCI", "calc_h": -9.794716176575093, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "1-iodopropane", "calc_charging": -2.002, "d_calc_h": 0.6993757044764927, "d_h_conf": 0.04252260614289832, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -9.844046907314604, "d_calc_s (cal/mol.K)": 2.346985734400065, "expt": -0.53, "calc_vdw": 1.559, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl iodide"], "calc": -0.443, "PubChemID": 33643, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.365809748700638}, "mobley_6115639": {"d_charging": 0.017, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " trimethyl phosphate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.2886547936404413, "d_h_solv": 0.7031052231232017, "smiles": "COP(=O)(OC)OC", "calc_h": -24.39874555320239, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "trimethyl phosphate", "calc_charging": -11.546, "d_calc_h": 0.7007916043439159, "d_h_conf": 0.05787975707420182, "d_vdw": 0.026, "d_expt": 0.1, "h_solv": -25.694263924169082, "d_calc_s (cal/mol.K)": 2.352765126420113, "expt": -8.7, "calc_vdw": 0.904, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phosphoric acid ester"], "calc": -10.642, "PubChemID": 10541, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.14035067315911}, "mobley_2143011": {"d_charging": 0.002, "expt_reference": "10.1021/jp0264477", "nickname": " 3-methylbut-1-ene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.03755113320141131, "d_h_solv": 0.7021402255336927, "smiles": "CC(C)C=C", "calc_h": -6.170626205674125, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "3-methylbut-1-ene", "calc_charging": -0.32, "d_calc_h": 0.70098490113633, "d_h_conf": 0.04502266923864037, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -6.221345584374062, "d_calc_s (cal/mol.K)": 2.3523800968692488, "expt": 1.83, "calc_vdw": 2.772, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.452, "PubChemID": 11239, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -28.920430003938037}, "mobley_3968043": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " cyclopentanone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.13697895559057138, "d_h_solv": 0.7020696151347908, "smiles": "C1CCC(=O)C1", "calc_h": -15.156112892114834, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "cyclopentanone", "calc_charging": -4.971, "d_calc_h": 0.7007636725149081, "d_h_conf": 0.04248324494861185, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -15.29295634690484, "d_calc_s (cal/mol.K)": 2.351750904842978, "expt": -4.7, "calc_vdw": 1.082, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone"], "calc": -3.889, "PubChemID": 8452, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.79008181155404}, "mobley_6929123": {"d_charging": 0.01, "expt_reference": "10.1139/v80-201", "nickname": " methyl 2-chloroacetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07805518334058005, "d_h_solv": 0.6954789436918708, "smiles": "COC(=O)CCl", "calc_h": -14.038272809279079, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "methyl 2-chloroacetate", "calc_charging": -5.117, "d_calc_h": 0.6942900544885866, "d_h_conf": 0.04001124414646076, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -14.121598418737548, "d_calc_s (cal/mol.K)": 2.330051124826092, "expt": -4.0, "calc_vdw": 1.301, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride", "carboxylic acid ester"], "calc": -3.816, "PubChemID": 7295, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.28567100210995}, "mobley_900088": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 2,3-dimethylbuta-1,3-diene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.16262437317282347, "d_h_solv": 0.6972348453878529, "smiles": "CC(=C)C(=C)C", "calc_h": -7.576102818367872, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "2,3-dimethylbuta-1,3-diene", "calc_charging": -1.089, "d_calc_h": 0.6955705418506356, "d_h_conf": 0.04848620113054629, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -7.412829914470942, "d_calc_s (cal/mol.K)": 2.334461406411241, "expt": 0.4, "calc_vdw": 2.951, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 1.862, "PubChemID": 10566, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.65555196501047}, "mobley_9029594": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " fluoromethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.025539549755975006, "d_h_solv": 0.7096089811578618, "smiles": "CF", "calc_h": -6.0493772288064065, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.013, "iupac": "fluoromethane", "calc_charging": -1.533, "d_calc_h": 0.7093277494435626, "d_h_conf": 0.020397684753503304, "d_vdw": 0.013, "d_expt": 0.6, "h_solv": -6.08529116366563, "d_calc_s (cal/mol.K)": 2.3794964491684665, "expt": -0.22, "calc_vdw": 2.413, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl fluoride"], "calc": 0.881, "PubChemID": 11638, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -23.244599123952398}, "mobley_4845722": {"d_charging": 0.001, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " hexachlorobenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11628752677422186, "d_h_solv": 0.7103714697334738, "smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl", "calc_h": -12.20390153401786, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "hexachlorobenzene", "calc_charging": -0.201, "d_calc_h": 0.7089156226470639, "d_h_conf": 0.044998098519279, "d_vdw": 0.035, "d_expt": 1.16, "h_solv": -12.324150857546764, "d_calc_s (cal/mol.K)": 2.380610740961078, "expt": -2.33, "calc_vdw": 0.58, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": 0.379, "PubChemID": 8370, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.20325854106275}, "mobley_7295828": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " anisole", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.08750220438863861, "d_h_solv": 0.70668186531682, "smiles": "COc1ccccc1", "calc_h": -13.528338250440356, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "anisole", "calc_charging": -3.992, "d_calc_h": 0.7050297814471905, "d_h_conf": 0.050546501244042516, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -13.628136184397356, "d_calc_s (cal/mol.K)": 2.3662888845635153, "expt": -2.45, "calc_vdw": 1.674, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl aryl ether", "aromatic"], "calc": -2.318, "PubChemID": 7519, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.59965873030473}, "mobley_4699732": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " 1,2-dichloropropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0788965746070195, "d_h_solv": 0.708629033271072, "smiles": "C[C@@H](CCl)Cl", "calc_h": -8.766481910271978, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "1,2-dichloropropane", "calc_charging": -2.134, "d_calc_h": 0.7075834508265096, "d_h_conf": 0.03706698591031799, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -8.850718403840784, "d_calc_s (cal/mol.K)": 2.37484813640326, "expt": -1.27, "calc_vdw": 1.869, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": -0.265, "PubChemID": 6564, "notes": ["Renamed mobley_4699732 from 1,2-dichloropropane to (2S)-1,2-dichloropropane (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -28.514110046191437}, "mobley_1977493": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1-chloropropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0042566823738527555, "d_h_solv": 0.7053859544280536, "smiles": "CCCCl", "calc_h": -7.397822274087957, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "1-chloropropane", "calc_charging": -1.211, "d_calc_h": 0.704239256568663, "d_h_conf": 0.038830256659492295, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -7.407418506723661, "d_calc_s (cal/mol.K)": 2.3630799624846577, "expt": -0.33, "calc_vdw": 2.184, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.973, "PubChemID": 10899, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": 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"10.1021/ct050097l", "nickname": " chloro-difluoro-methane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.04829944705862126, "d_h_solv": 0.711516161277301, "smiles": "C(F)(F)Cl", "calc_h": -7.9268898014324805, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "chloro-difluoro-methane", "calc_charging": -2.275, "d_calc_h": 0.711003577829189, "d_h_conf": 0.02296613901103338, "d_vdw": 0.017, "d_expt": 0.6, "h_solv": -7.9737917694378915, "d_calc_s (cal/mol.K)": 2.3854817651782048, "expt": -0.5, "calc_vdw": 2.208, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": -0.067, "PubChemID": 6372, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -26.362199568782426}, "mobley_430089": {"d_charging": 0.003, "expt_reference": "10.1021/ct050097l", "nickname": " pent-1-yne", "expt_s 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"notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -45.97615125955621}, "mobley_5631798": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " ammonia", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4204420639992895, "d_h_solv": 0.7012662556620766, "smiles": "N", "calc_h": -11.260769134236398, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.015, "iupac": "ammonia", "calc_charging": -5.809, "d_calc_h": 0.7008364048071721, "d_h_conf": 0.01968688153327576, "d_vdw": 0.009, "d_expt": 0.6, "h_solv": -11.680877165123086, "d_calc_s (cal/mol.K)": 2.35115515314838, "expt": -4.29, "calc_vdw": 1.791, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": -4.018, "PubChemID": 222, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -24.292366708825753}, "mobley_2294995": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " ethyl formate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16255967198229665, "d_h_solv": 0.712858559949875, "smiles": "CCOC=O", "calc_h": -13.81661920571787, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "ethyl formate", "calc_charging": -5.305, "d_calc_h": 0.7114851141281711, "d_h_conf": 0.04364298236154439, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -13.986973416031052, "d_calc_s (cal/mol.K)": 2.387579321340396, "expt": -2.56, "calc_vdw": 1.438, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.867, "PubChemID": 8025, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.37118633479078}, "mobley_6198745": {"d_charging": 0.044, "expt_reference": "10.1021/jm070549+", "nickname": " 2,3-diacetoxypropyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.0297661100329047, "d_h_solv": 0.7076299717349314, "smiles": "CC(=O)OCC(COC(=O)C)OC(=O)C", "calc_h": -29.124950352668748, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.057, "iupac": "2,3-diacetoxypropyl acetate", "calc_charging": -13.937, "d_calc_h": 0.6998301248466249, "d_h_conf": 0.11579375927522063, "d_vdw": 0.036, "d_expt": 0.2, "h_solv": -30.162599332994787, "d_calc_s (cal/mol.K)": 2.3550144740316608, "expt": -8.84, "calc_vdw": 1.603, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -12.333, "PubChemID": 5541, "notes": ["Topology and coordinate files re-generated 10/9/13 from original .mol2 files.", "Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization.", "Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.\n"], "calc_s (cal/mol.K)": -56.320477453190506}, "mobley_1952272": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " nitromethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.05023496719049995, "d_h_solv": 0.7009680620331049, "smiles": "C[N+](=O)[O-]", "calc_h": -10.979722874317304, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.017, "iupac": "nitromethane", "calc_charging": -2.485, "d_calc_h": 0.7005550609105105, "d_h_conf": 0.027642478342192304, "d_vdw": 0.016, "d_expt": 0.6, "h_solv": -11.048807132674364, "d_calc_s (cal/mol.K)": 2.3503649021259334, "expt": -4.02, "calc_vdw": 0.41, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["nitro"], "calc": -2.075, 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default value.", "Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538.\n"], "calc_s (cal/mol.K)": -23.64917551396143}, "mobley_5952846": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1,2,2-tetrachloroethylene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.050059177768821676, "d_h_solv": 0.7145875186309029, "smiles": "C(=C(Cl)Cl)(Cl)Cl", "calc_h": -8.363852788157601, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "1,1,2,2-tetrachloroethylene", "calc_charging": -0.091, "d_calc_h": 0.713911870390807, "d_h_conf": 0.028943861852850063, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -8.420094565455015, "d_calc_s (cal/mol.K)": 2.3958248117224166, "expt": 0.1, "calc_vdw": 1.418, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 1.328, "PubChemID": 31373, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s 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"Not available", "d_calc": 0.032, "iupac": "tert-butylbenzene", "calc_charging": -3.08, "d_calc_h": 0.7055955343920338, "d_h_conf": 0.06444213699153879, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -14.112914584573948, "d_calc_s (cal/mol.K)": 2.369011537265121, "expt": -0.44, "calc_vdw": 2.277, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.803, "PubChemID": 7366, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -44.13429490845258}, "mobley_5857": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " quinoline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.26237199180824144, "d_h_solv": 0.7070114301218399, "smiles": "c1ccc2c(c1)cccn2", "calc_h": -17.064627081108483, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "quinoline", "calc_charging": -5.674, 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"expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkene"], "calc": 2.328, "PubChemID": 8252, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -28.540610307426444}, "mobley_9073553": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " methylsulfanylmethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": -0.011816293293117168, "d_h_solv": 0.7017030307648351, "smiles": "CSC", "calc_h": -7.702312349507338, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.019, "iupac": "methylsulfanylmethane", "calc_charging": -1.658, "d_calc_h": 0.7008115660029632, "d_h_conf": 0.033698149140055415, "d_vdw": 0.018, "d_expt": 0.6, "h_solv": -7.69451627310841, "d_calc_s (cal/mol.K)": 2.3513972068647355, "expt": -1.61, "calc_vdw": 2.098, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thioether"], "calc": 0.44, "PubChemID": 1068, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -27.30944943654985}, "mobley_1708457": {"d_charging": 0.015, "expt_reference": "J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384", "nickname": " methylsulfonylmethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.39083299284487305, "d_h_solv": 0.6992803369792719, "smiles": "CS(=O)(=O)C", "calc_h": -22.76419416634053, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "methylsulfonylmethane", "calc_charging": -11.135, "d_calc_h": 0.6980186797115179, "d_h_conf": 0.041060821774460514, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -23.154747385112657, "d_calc_s (cal/mol.K)": 2.342667221154005, "expt": -10.08, "calc_vdw": 0.576, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["sulfone"], "calc": -10.559, "PubChemID": 6213, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.93642182237307}, "mobley_2410897": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " ethanamine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.47713209896539527, "d_h_solv": 0.7066924969449369, "smiles": "CCN", "calc_h": -13.71380059729745, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.02, "iupac": "ethanamine", "calc_charging": -4.958, "d_calc_h": 0.7056839744773631, "d_h_conf": 0.0380402494138965, "d_vdw": 0.017, "d_expt": 0.6, "h_solv": -14.192189319161068, "d_calc_s (cal/mol.K)": 2.3678260290841595, "expt": -4.5, "calc_vdw": 1.803, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aliphatic amine (alkylamine)"], "calc": -3.156, "PubChemID": 6341, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.41103671741556}, "mobley_5456566": {"d_charging": 0.002, "expt_reference": "10.1007/s10822-012-9568-8", "nickname": " decachlorobiphenyl", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.307566602666555, "d_h_solv": 0.6999128840545747, "smiles": "c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl", "calc_h": -16.394318545455462, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.048, "iupac": "1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene", "calc_charging": -0.255, "d_calc_h": 0.6970966073503984, "d_h_conf": 0.06488478185983426, "d_vdw": 0.048, "d_expt": 1.0, "h_solv": -16.706403365204384, "d_calc_s (cal/mol.K)": 2.343609665619483, "expt": -2.98, "calc_vdw": 1.014, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic"], "calc": 0.76, "PubChemID": 16318, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -57.53586632720263}, "mobley_2523689": {"d_charging": 0.022, "expt_reference": "10.1021/jp806724u", "nickname": " pyrazon", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.8199951623143217, "d_h_solv": 0.6998282003621503, "smiles": "c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl", "calc_h": -32.32355667343654, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.04, "iupac": "5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one", "calc_charging": -15.978, "d_calc_h": 0.6967143634547698, "d_h_conf": 0.066792236113233, "d_vdw": 0.034, "d_expt": 1.93, "h_solv": -33.14727999890573, "d_calc_s (cal/mol.K)": 2.3406394953881433, "expt": -16.43, "calc_vdw": -0.06, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "oxo(het)arene", "aromatic", "heterocyclic"], "calc": -16.039, "PubChemID": 15546, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from pyrazon to 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one for better handling/standardization."], "calc_s (cal/mol.K)": -54.61867071419266}, "mobley_3323117": {"d_charging": 0.014, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " sulfolane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.41357777482667984, "d_h_solv": 0.6964433175132413, "smiles": "C1CC[S+2](C1)([O-])[O-]", "calc_h": -21.034664248796616, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "sulfolane", "calc_charging": -9.493, "d_calc_h": 0.6948670782073139, "d_h_conf": 0.04667517761994979, "d_vdw": 0.024, "d_expt": 0.31, "h_solv": -21.451342783819438, "d_calc_s (cal/mol.K)": 2.3324869564409374, "expt": -8.61, "calc_vdw": -0.131, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["cation", "heterocyclic"], "calc": -9.624, "PubChemID": 31347, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.27155542108542}, "mobley_1827204": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " hexanal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.115713679374081, "d_h_solv": 0.6944862650781873, "smiles": "CCCCCC=O", "calc_h": -13.476895212250383, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "hexanal", "calc_charging": -5.049, "d_calc_h": 0.6925834832799426, "d_h_conf": 0.05703946199376662, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -13.601214874433468, "d_calc_s (cal/mol.K)": 2.3247009016054947, "expt": -2.81, "calc_vdw": 2.19, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde"], "calc": -2.86, "PubChemID": 6184, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.60924102716882}, "mobley_7688753": {"d_charging": 0.022, "expt_reference": "10.1021/ct050097l", "nickname": " 3-hydroxybenzaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6235539621822354, "d_h_solv": 0.706121356399186, "smiles": "c1cc(cc(c1)O)C=O", "calc_h": -21.231371927222426, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.034, "iupac": "3-hydroxybenzaldehyde", "calc_charging": -10.2, "d_calc_h": 0.7038508378563121, "d_h_conf": 0.05577211495537388, "d_vdw": 0.025, "d_expt": 1.9, "h_solv": -21.86337282468333, "d_calc_s (cal/mol.K)": 2.3634799801509434, "expt": -9.52, "calc_vdw": 0.831, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "phenol or hydroxyhetarene", "aromatic"], "calc": -9.369, "PubChemID": 101, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Experimental value updated 10/22/13 from J. Peter Guthrie's examination of published data. A range of values -7.48 to -9.52 seem possible, but the original experimental data has not yet been located. More work is needed.\n"], "calc_s (cal/mol.K)": -39.78659039819697}, "mobley_3663158": {"d_charging": 0.018, "expt_reference": "10.1021/ct050097l", "nickname": " naphthalen-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3267968313663062, "d_h_solv": 0.7097343580468933, "smiles": "c1ccc2cc(ccc2c1)O", "calc_h": -20.225292995255586, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "naphthalen-2-ol", "calc_charging": -8.607, "d_calc_h": 0.7075395352304088, "d_h_conf": 0.05707973435940853, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -20.550623912173137, "d_calc_s (cal/mol.K)": 2.3756789718976603, "expt": -8.11, "calc_vdw": 0.758, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -7.849, "PubChemID": 8663, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.510290106508755}, "mobley_8966374": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylpyrazine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16991468771276985, "d_h_solv": 0.7026527893414588, "smiles": "Cc1cnccn1", "calc_h": -17.45318277835213, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "2-methylpyrazine", "calc_charging": -7.087, "d_calc_h": 0.7012322988664063, "d_h_conf": 0.04405667303476622, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -17.627392037323126, "d_calc_s (cal/mol.K)": 2.3535607644544596, "expt": -5.51, "calc_vdw": 0.926, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -6.161, "PubChemID": 7976, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.87416662200949}, "mobley_852937": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 4-fluorophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.045622173224089735, "d_h_solv": 0.6957177649133629, "smiles": "c1cc(ccc1O)F", "calc_h": -15.63307527807956, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "4-fluorophenol", "calc_charging": -6.505, "d_calc_h": 0.6944236560354962, "d_h_conf": 0.04420912302021882, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -15.6927369523036, "d_calc_s (cal/mol.K)": 2.330868198963986, "expt": -6.19, "calc_vdw": 1.55, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl fluoride", "aromatic"], "calc": -4.955, "PubChemID": 9732, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.81443997343471}, "mobley_1244778": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " cycloheptanol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10033723264643889, "d_h_solv": 0.7034061860344992, "smiles": "C1CCCC(CC1)O", "calc_h": -18.247759974055953, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "cycloheptanol", "calc_charging": -5.205, "d_calc_h": 0.7011873546366507, "d_h_conf": 0.05791090304432172, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -18.335799826525637, "d_calc_s (cal/mol.K)": 2.3539454293955604, "expt": -5.48, "calc_vdw": 0.86, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -4.345, "PubChemID": 10399, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.630085440402326}, "mobley_2422586": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " 1-methoxypropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.16910287221029663, "d_h_solv": 0.7027019846861965, "smiles": "CCCOC", "calc_h": -10.385843205136553, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "1-methoxypropane", "calc_charging": -2.81, "d_calc_h": 0.7013219930956792, "d_h_conf": 0.04614036347157877, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -10.548716197466447, "d_calc_s (cal/mol.K)": 2.3535101010379353, "expt": -1.66, "calc_vdw": 2.212, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["dialkyl ether"], "calc": -0.598, "PubChemID": 11182, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -32.82858697010415}, "mobley_7455579": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " isobutyl formate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2137255119173282, "d_h_solv": 0.7094370705610099, "smiles": "CC(C)COC=O", "calc_h": -14.486723313475522, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "isobutyl formate", "calc_charging": -5.19, "d_calc_h": 0.7076939502671323, "d_h_conf": 0.050248606395172764, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -14.701800098284439, "d_calc_s (cal/mol.K)": 2.375344008486709, "expt": -2.22, "calc_vdw": 1.732, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.458, "PubChemID": 10957, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.99051924694122}, "mobley_1923244": {"d_charging": 0.0, "expt_reference": "10.1039/P29900000291", "nickname": " n-butane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11455824239185712, "d_h_solv": 0.7051887328961222, "smiles": "CCCC", "calc_h": -6.432777409363553, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "n-butane", "calc_charging": 0.011, "d_calc_h": 0.7039022204408439, "d_h_conf": 0.04751229852650497, "d_vdw": 0.021, "d_expt": 0.2, "h_solv": -6.5463542739786975, "d_calc_s (cal/mol.K)": 2.3619500402635616, "expt": 2.1, "calc_vdw": 2.577, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.588, "PubChemID": 7843, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -30.255835684600214}, "mobley_2099370": {"d_charging": 0.041, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " ketoprofen", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 6.453536592223272, "d_h_solv": 0.7005358164205574, "smiles": "C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O", "calc_h": -31.6081758814762, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.057, "iupac": "ketoprofen", "calc_charging": -18.527, "d_calc_h": 0.7301075589478838, "d_h_conf": 0.23655509368067013, "d_vdw": 0.04, "d_expt": 0.18, "h_solv": -38.0515693048697, "d_calc_s (cal/mol.K)": 2.4562441505506314, "expt": -10.78, "calc_vdw": 1.285, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "carboxylic acid", "aromatic"], "calc": -17.242, "PubChemID": 3825, "notes": ["Renamed mobley_2099370 from ketoprofen to (2S)-2-(3-benzoylphenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -48.18439000998222}, "mobley_4792268": {"d_charging": 0.017, "expt_reference": "10.1021/ct050097l", "nickname": " pentanoic acid", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 1.4055074867498878, "d_h_solv": 0.7026441156977498, "smiles": "CCCCC(=O)O", "calc_h": -19.771013841962485, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "pentanoic acid", "calc_charging": -10.583, "d_calc_h": 1.1599186368515242, "d_h_conf": 0.9259575551135111, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -21.18705480559667, "d_calc_s (cal/mol.K)": 3.8916871716890813, "expt": -6.16, "calc_vdw": 1.53, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid"], "calc": -9.053, "PubChemID": 7991, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.94839457307558}, "mobley_1328465": {"d_charging": 0.017, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1,2-trichloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1832052991442544, "d_h_solv": 0.7034387379555694, "smiles": "C(C(Cl)Cl)Cl", "calc_h": -9.73649633430432, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "1,1,2-trichloroethane", "calc_charging": -1.913, "d_calc_h": 0.702870744979842, "d_h_conf": 0.03137182530598462, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -9.933099088170716, "d_calc_s (cal/mol.K)": 2.35930986641871, "expt": -1.99, "calc_vdw": 1.529, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": -0.384, "PubChemID": 6574, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.368426410546103}, "mobley_6359135": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " carbon tetrachloride", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.04274849366392111, "d_h_solv": 0.7084683418653506, "smiles": "C(Cl)(Cl)(Cl)Cl", "calc_h": -7.982049544159963, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.022, "iupac": "carbon tetrachloride", "calc_charging": -0.125, "d_calc_h": 0.7078924795006205, "d_h_conf": 0.024809331896936935, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -8.026703889866841, "d_calc_s (cal/mol.K)": 2.3754293369784074, "expt": 0.08, "calc_vdw": 1.309, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": 1.185, "PubChemID": 5943, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -30.74643482864318}, "mobley_1723043": {"d_charging": 0.002, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " octafluorocyclobutane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18228133067649133, "d_h_solv": 0.7081610513847292, "smiles": "C1(C(C(C1(F)F)(F)F)(F)F)(F)F", "calc_h": -6.305056169094314, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "octafluorocyclobutane", "calc_charging": -0.589, "d_calc_h": 0.7064387588297238, "d_h_conf": 0.04951990593846944, "d_vdw": 0.025, "d_expt": 0.03, "h_solv": -6.491672320977415, "d_calc_s (cal/mol.K)": 2.3708904244992537, "expt": 3.43, "calc_vdw": 3.665, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl fluoride"], "calc": 3.077, "PubChemID": 8263, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.46757058223818}, "mobley_1803862": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " isopentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.14492305017806767, "d_h_solv": 0.7025373556697043, "smiles": "CCC(C)C", "calc_h": -7.069222193047608, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "isopentane", "calc_charging": 0.01, "d_calc_h": 0.7004817651358543, "d_h_conf": 0.05394760473679427, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -7.21594700441623, "d_calc_s 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"Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "alkyl aryl ether", "aromatic"], "calc": -4.127, "PubChemID": 17739, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.93007113352674}, "mobley_9705941": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylthiophene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1123207144096431, "d_h_solv": 0.7026191151079224, "smiles": "Cc1cccs1", "calc_h": -10.902050791792135, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "2-methylthiophene", "calc_charging": -2.041, "d_calc_h": 0.7012456629674996, "d_h_conf": 0.04365569183981598, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -11.025517611560337, "d_calc_s (cal/mol.K)": 2.353254226111569, "expt": -1.38, "calc_vdw": 1.741, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -0.3, "PubChemID": 11126, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -35.55945259698855}, "mobley_590519": {"d_charging": 0.007, "expt_reference": "10.1021/ct050097l", "nickname": " ethyldisulfanylethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.07454762136887844, "d_h_solv": 0.7044123265365358, "smiles": "CCSSCC", "calc_h": -11.600560020891862, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "ethyldisulfanylethane", "calc_charging": -3.39, "d_calc_h": 0.7029974988780177, "d_h_conf": 0.04688402674076603, "d_vdw": 0.026, "d_expt": 0.6, "h_solv": -11.689490749598384, "d_calc_s (cal/mol.K)": 2.3596035614053794, "expt": -1.64, "calc_vdw": 2.411, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": 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["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -38.399169000574865}, "mobley_9838013": {"d_charging": 0.013, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylbutan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0883905630559279, "d_h_solv": 0.7087415740531319, "smiles": "CCC(C)(C)O", "calc_h": -15.652360800284441, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "2-methylbutan-2-ol", "calc_charging": -5.033, "d_calc_h": 0.7072249855178597, "d_h_conf": 0.05850647423062399, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.737847023027522, "d_calc_s (cal/mol.K)": 2.373772237273029, "expt": -4.43, "calc_vdw": 2.1, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary alcohol"], "calc": -2.933, "PubChemID": 6405, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.66094516278532}, "mobley_2727678": {"d_charging": 0.021, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " 5-iodouracil", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3085819023018885, "d_h_solv": 0.7098594736548088, "smiles": "c1c(c(=O)[nH]c(=O)[nH]1)I", "calc_h": -32.728128187762195, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "5-iodouracil", "calc_charging": -16.188, "d_calc_h": 0.7084784046634341, "d_h_conf": 0.043932591012427975, "d_vdw": 0.026, "d_expt": 0.64, "h_solv": -33.030826025323165, "d_calc_s (cal/mol.K)": 2.378824540458549, "expt": -18.72, "calc_vdw": -1.554, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl iodide", "oxo(het)arene", "aromatic", "heterocyclic"], "calc": -17.742, "PubChemID": 69672, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -50.263720233983555}, "mobley_1231151": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 2-chloropropane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.019669152460260762, "d_h_solv": 0.6991421100587776, "smiles": "CC(C)Cl", "calc_h": -7.578349264196731, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.021, "iupac": "2-chloropropane", "calc_charging": -1.369, "d_calc_h": 0.6981199808904633, "d_h_conf": 0.03790904476313595, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -7.607041147949614, "d_calc_s (cal/mol.K)": 2.342565010097308, "expt": -0.25, "calc_vdw": 2.202, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.833, "PubChemID": 6361, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -28.211803669953824}, "mobley_1449384": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " 1-isopropyl-4-methyl-benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2054808357855237, "d_h_solv": 0.7054156653792805, "smiles": "Cc1ccc(cc1)C(C)C", "calc_h": -13.46882960131552, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "1-isopropyl-4-methyl-benzene", "calc_charging": -3.072, "d_calc_h": 0.703061110209562, "d_h_conf": 0.05830255546048628, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -13.676783794769259, "d_calc_s (cal/mol.K)": 2.360519796697433, "expt": -0.68, "calc_vdw": 2.615, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.456, "PubChemID": 7463, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.64524434450954}, "mobley_7829570": {"d_charging": 0.007, "expt_reference": "10.1021/jp806724u", "nickname": " benefin", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.49142131564448677, "d_h_solv": 0.7136599193893841, "smiles": "CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "calc_h": -18.377185775232647, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.046, "iupac": "N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline", "calc_charging": -3.541, "d_calc_h": 0.7094871734450274, "d_h_conf": 0.07964981081427736, "d_vdw": 0.045, "d_expt": 1.93, "h_solv": -18.87749487836936, "d_calc_s (cal/mol.K)": 2.38462796420885, "expt": -3.51, "calc_vdw": 1.239, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["tertiary amine", "tertiary aliphatic/aromatic amine (alkylarylamine)", "halogen derivative", "nitro", "aromatic"], "calc": -2.303, "PubChemID": 2319, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from benefin to N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline for better handling/standardization."], "calc_s (cal/mol.K)": -53.91308326423829}, "mobley_859464": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " isobutyl acetate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3053191715797427, "d_h_solv": 0.7054035602757699, "smiles": "CC(C)COC(=O)C", "calc_h": -15.820729296214267, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "isobutyl acetate", "calc_charging": -5.036, "d_calc_h": 0.7031526694934888, "d_h_conf": 0.05758142288819817, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -16.121454251707934, "d_calc_s (cal/mol.K)": 2.3603905293195053, "expt": -2.36, "calc_vdw": 2.14, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -2.896, "PubChemID": 8038, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.34975447329957}, "mobley_4043987": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 2-methylhexane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10744821963182014, "d_h_solv": 0.709359659763177, "smiles": "CCCCC(C)C", "calc_h": -7.4983802997358, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "2-methylhexane", "calc_charging": 0.012, "d_calc_h": 0.7071413674714577, "d_h_conf": 0.061272602475433494, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -7.609737483887929, "d_calc_s (cal/mol.K)": 2.3736223208516667, "expt": 2.93, "calc_vdw": 2.882, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.894, "PubChemID": 11582, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -34.85621432076405}, "mobley_9942801": {"d_charging": 0.009, "expt_reference": "10.1021/ct050097l", "nickname": " 1-ethyl-4-methyl-benzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09680063537820535, "d_h_solv": 0.708153053553798, "smiles": "CCc1ccc(cc1)C", "calc_h": -13.153689720806142, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "1-ethyl-4-methyl-benzene", "calc_charging": -2.999, "d_calc_h": 0.7058483748597603, "d_h_conf": 0.05764898353949662, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -13.254666702351269, "d_calc_s (cal/mol.K)": 2.3695643732845113, "expt": -0.95, "calc_vdw": 2.424, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.575, "PubChemID": 12160, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.189132050330855}, "mobley_5760563": {"d_charging": 0.013, "expt_reference": "10.1139/v78-385", "nickname": " dimethyl sulfate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.5489744033158578, "d_h_solv": 0.7041726108177558, "smiles": "COS(=O)(=O)OC", "calc_h": -20.925870238377684, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "dimethyl sulfate", "calc_charging": -8.443, "d_calc_h": 0.7026197082810042, "d_h_conf": 0.046314214507160584, "d_vdw": 0.023, "d_expt": 0.6, "h_solv": -21.473984433546796, "d_calc_s (cal/mol.K)": 2.3582109694095497, "expt": -5.1, "calc_vdw": 0.033, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["sulfuric acid diester"], "calc": -8.411, "PubChemID": 6497, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.97508045741299}, "mobley_8723116": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 4-chloroaniline", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3261284349965887, "d_h_solv": 0.7070617813787339, "smiles": "c1cc(ccc1N)Cl", "calc_h": -16.227641855855836, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "4-chloroaniline", "calc_charging": -6.355, "d_calc_h": 0.7055045451885044, "d_h_conf": 0.04635868011975122, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -16.550897365192313, "d_calc_s (cal/mol.K)": 2.3681367006045364, "expt": -5.9, "calc_vdw": 1.075, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["primary amine", "primary aromatic amine", "aryl chloride", "aromatic"], "calc": -5.281, "PubChemID": 7812, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.715216689102256}, "mobley_1755375": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " 2,6-dimethylphenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.6635412033865443, "d_h_solv": 0.7036674964295796, "smiles": "Cc1cccc(c1O)C", "calc_h": -17.188590916195608, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "2,6-dimethylphenol", "calc_charging": -6.03, "d_calc_h": 0.7016460327247515, "d_h_conf": 0.053984313487369644, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -17.861767726328104, "d_calc_s (cal/mol.K)": 2.3556280969034478, "expt": -5.26, "calc_vdw": 1.722, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aromatic"], "calc": -4.308, "PubChemID": 11335, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.20171362131682}, "mobley_7157427": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " 1-chloroheptane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.193492427301515, "d_h_solv": 0.6959917196908658, "smiles": "CCCCCCCCl", "calc_h": -10.525973788233387, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.029, "iupac": "1-chloroheptane", "calc_charging": -1.196, "d_calc_h": 0.694054684422736, "d_h_conf": 0.061844813936279934, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -10.714252487183023, "d_calc_s (cal/mol.K)": 2.3299019965075787, "expt": 0.29, "calc_vdw": 2.663, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 1.467, "PubChemID": 12371, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -40.2246311864276}, "mobley_1178614": {"d_charging": 0.03, "expt_reference": "10.1021/ct050097l", "nickname": " 2-chlorophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.3453724164634235, "d_h_solv": 0.7070785294554939, "smiles": "c1ccc(c(c1)O)Cl", "calc_h": -13.2371245025588, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.039, "iupac": "2-chlorophenol", "calc_charging": -4.46, "d_calc_h": 0.7020703919646991, "d_h_conf": 0.08397502254910112, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -15.588698322387765, "d_calc_s (cal/mol.K)": 2.3583859879666464, "expt": -4.55, "calc_vdw": 1.143, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "aryl chloride", "aromatic"], "calc": -3.317, "PubChemID": 7245, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.27226061565923}, "mobley_2958326": {"d_charging": 0.014, "expt_reference": "10.1021/ct050097l", "nickname": " N-propylpropan-1-amine", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.21181245552723205, "d_h_solv": 0.6988725332149189, "smiles": "CCCNCCC", "calc_h": -18.10403235292506, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "N-propylpropan-1-amine", "calc_charging": -4.727, "d_calc_h": 0.6965469598865064, "d_h_conf": 0.061233624700927844, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -18.317997915814825, "d_calc_s (cal/mol.K)": 2.3383957893188705, "expt": -3.65, "calc_vdw": 2.494, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary amine", "secondary aliphatic amine (dialkylamine)"], "calc": -2.233, "PubChemID": 8902, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -53.231703347057056}, "mobley_2481002": {"d_charging": 0.002, "expt_reference": "10.1021/jp806724u", "nickname": " trichloro(nitro)methane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.0797676683176192, "d_h_solv": 0.7105542112011877, "smiles": "C([N+](=O)[O-])(Cl)(Cl)Cl", "calc_h": -10.399714707184103, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.024, "iupac": "trichloro(nitro)methane", "calc_charging": -0.42, "d_calc_h": 0.7098091147370537, "d_h_conf": 0.030316975936450847, "d_vdw": 0.024, "d_expt": 0.1, "h_solv": -10.48435030706507, "d_calc_s (cal/mol.K)": 2.3820719158987265, "expt": -1.45, "calc_vdw": 0.04, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["halogen derivative"], "calc": -0.379, "PubChemID": 6423, "notes": ["Experimental uncertainty not presently available, so assigned a default value.", "Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization."], "calc_s (cal/mol.K)": -33.60964181514038}, "mobley_8809190": {"d_charging": 0.01, "expt_reference": "10.1021/ct050097l", "nickname": " butylbenzene", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.18533979564782466, "d_h_solv": 0.7127030140593203, "smiles": "CCCCc1ccccc1", "calc_h": -14.131270934005443, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "butylbenzene", "calc_charging": -2.813, "d_calc_h": 0.7103848710907625, "d_h_conf": 0.06309639886237572, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -14.306434161645425, "d_calc_s (cal/mol.K)": 2.3850586681601222, "expt": -0.4, "calc_vdw": 2.586, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic"], "calc": -0.227, "PubChemID": 7705, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.63515322490506}, "mobley_7913234": {"d_charging": 0.022, "expt_reference": "SAMPL4_Guthrie", "nickname": " 1-butoxy-2-propanol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.5322306261587024, "d_h_solv": 0.7126786882216825, "smiles": "CCCCOC[C@H](C)O", "calc_h": -18.542899453592327, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.037, "iupac": "1-butoxy-2-propanol", "calc_charging": -6.128, "d_calc_h": 0.7093589187018673, "d_h_conf": 0.07219936425994829, "d_vdw": 0.029, "d_expt": 0.15, "h_solv": -21.079156037839905, "d_calc_s (cal/mol.K)": 2.382435750676871, "expt": -5.73, "calc_vdw": 2.237, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol", "dialkyl ether"], "calc": -3.891, "PubChemID": 21210, "notes": ["Renamed mobley_7913234 from 1-butoxy-2-propanol to (2S)-1-butoxypropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -49.14271156663534}, "mobley_2792521": {"d_charging": 0.01, "expt_reference": "10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2", "nickname": " (2E)-hex-2-enal", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11045472716523351, "d_h_solv": 0.7044062008282518, "smiles": "CCC/C=C/C=O", "calc_h": -14.696689043488732, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "(2E)-hex-2-enal", "calc_charging": -5.472, "d_calc_h": 0.7027192566784324, "d_h_conf": 0.048912588887090415, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -14.808093570590913, "d_calc_s (cal/mol.K)": 2.3586710203071473, "expt": -3.68, "calc_vdw": 2.349, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "alkene"], "calc": -3.123, "PubChemID": 5281168, "notes": ["Renamed mobley_2792521 from hex-2-enal to (E)-hex-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.\n", "Experimental value provided by J. Peter Guthrie, University of Western Ontario, 10/23/2013, as a weighted average of the Buttery et al. and Karl et al. values noted in the experimental reference field."], "calc_s (cal/mol.K)": -38.81834326174319}, "mobley_3727287": {"d_charging": 0.012, "expt_reference": "10.1039/P29900000291", "nickname": " quinone", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.10441332524329021, "d_h_solv": 0.7020530889790016, "smiles": "C1=CC(=O)C=CC1=O", "calc_h": -18.204189470048732, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.026, "iupac": "quinone", "calc_charging": -7.651, "d_calc_h": 0.7008879730078478, "d_h_conf": 0.04470772765752186, "d_vdw": 0.023, "d_expt": 0.2, "h_solv": -18.332059206941388, "d_calc_s (cal/mol.K)": 2.3524066832679575, "expt": -6.5, "calc_vdw": 0.692, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["ketone", "alkene"], "calc": -6.96, "PubChemID": 4650, "notes": ["Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol."], "calc_s (cal/mol.K)": -37.713196277205206}, "mobley_664966": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " diiodomethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.030078272160275584, "d_h_solv": 0.7090619749307232, "smiles": "C(I)I", "calc_h": -11.272128574939416, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.023, "iupac": "diiodomethane", "calc_charging": -2.445, "d_calc_h": 0.7085920746785171, "d_h_conf": 0.02224643766321944, "d_vdw": 0.022, "d_expt": 0.6, "h_solv": -11.3060900650886, "d_calc_s (cal/mol.K)": 2.3778811062430116, "expt": -2.49, "calc_vdw": 0.563, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl iodide"], "calc": -1.882, "PubChemID": 6346, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -31.494645564110066}, "mobley_3370989": {"d_charging": 0.005, "expt_reference": "10.1021/ct050097l", "nickname": " 1,1-difluoroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.09579033032577622, "d_h_solv": 0.7102382895819093, "smiles": "CC(F)F", "calc_h": -7.585827403006988, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "1,1-difluoroethane", "calc_charging": -2.384, "d_calc_h": 0.70946931874032, "d_h_conf": 0.03076809324672878, "d_vdw": 0.017, "d_expt": 0.6, "h_solv": -7.686009628005966, "d_calc_s (cal/mol.K)": 2.380337486805281, "expt": -0.11, "calc_vdw": 2.611, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl fluoride"], "calc": 0.226, "PubChemID": 6368, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -26.200997494573166}, "mobley_1017962": {"d_charging": 0.011, "expt_reference": "10.1021/ct050097l", "nickname": " methyl hexanoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.1496477407858874, "d_h_solv": 0.7134956416814294, "smiles": "CCCCCC(=O)OC", "calc_h": -16.194726354260638, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "methyl hexanoate", "calc_charging": -5.372, "d_calc_h": 0.7108376190007726, "d_h_conf": 0.06497150499897696, "d_vdw": 0.029, "d_expt": 0.6, "h_solv": -16.34799453105145, "d_calc_s (cal/mol.K)": 2.3864271709056, "expt": -2.49, "calc_vdw": 2.074, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester"], "calc": -3.299, "PubChemID": 7824, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -43.25247812933302}, "mobley_7988076": {"d_charging": 0.017, "expt_reference": "10.1021/ct050097l", "nickname": " 4-hydroxybenzaldehyde", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.2249219688903717, "d_h_solv": 0.6988310170896174, "smiles": "c1cc(ccc1C=O)O", "calc_h": -22.35942866178084, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.031, "iupac": "4-hydroxybenzaldehyde", "calc_charging": -10.857, "d_calc_h": 0.697170839048511, "d_h_conf": 0.048523425934175184, "d_vdw": 0.025, "d_expt": 0.6, "h_solv": -22.589655203666236, "d_calc_s (cal/mol.K)": 2.3406329460015862, "expt": -8.83, "calc_vdw": 0.807, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aldehyde", "phenol or hydroxyhetarene", "aromatic"], "calc": -10.05, "PubChemID": 126, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.2860260331405}, "mobley_3968739": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " methyl benzoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.38526830979178295, "d_h_solv": 0.7142547893562956, "smiles": "COC(=O)c1ccccc1", "calc_h": -16.224616747324035, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "methyl benzoate", "calc_charging": -6.105, "d_calc_h": 0.7122781924012772, "d_h_conf": 0.053809632676581946, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -16.610802276241227, "d_calc_s (cal/mol.K)": 2.3911108102917726, "expt": -3.92, "calc_vdw": 1.184, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["carboxylic acid ester", "aromatic"], "calc": -4.921, "PubChemID": 7150, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -37.91251634185489}, "mobley_7754849": {"d_charging": 0.023, "expt_reference": "10.1021/jp806724u", "nickname": " ethion", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 2.3701050132126698, "d_h_solv": 0.7163015539332476, "smiles": "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC", "calc_h": -29.26817726201807, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.053, "iupac": "ethion", "calc_charging": -14.369, "d_calc_h": 0.7103279386882893, "d_h_conf": 0.12296692259411865, "d_vdw": 0.048, "d_expt": 1.37, "h_solv": -31.6449539781821, "d_calc_s (cal/mol.K)": 2.389074124246205, "expt": -6.1, "calc_vdw": 3.724, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["thiophosphoric acid ester"], "calc": -10.644, "PubChemID": 3286, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -62.46579661921206}, "mobley_2609604": {"d_charging": 0.0, "expt_reference": "10.1021/ct050097l", "nickname": " 3,3-dimethylpentane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.3615280521847987, "d_h_solv": 0.710705873022539, "smiles": "CCC(C)(C)CC", "calc_h": -8.316417717484, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.028, "iupac": "3,3-dimethylpentane", "calc_charging": 0.015, "d_calc_h": 0.70825290705084, "d_h_conf": 0.06140209601438065, "d_vdw": 0.028, "d_expt": 0.6, "h_solv": -8.673295100636174, "d_calc_s (cal/mol.K)": 2.377347528315015, "expt": 2.56, "calc_vdw": 2.578, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 2.593, "PubChemID": 11229, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.590366317236295}, "mobley_5732611": {"d_charging": 0.015, "expt_reference": "10.1021/bi00507a030", "nickname": " 4-methyl-1H-imidazole", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.11246695014486106, "d_h_solv": 0.7098965830716808, "smiles": "Cc1c[nH]cn1", "calc_h": -20.536012252112414, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.025, "iupac": "4-methyl-1H-imidazole", "calc_charging": -8.948, "d_calc_h": 0.7087794992630304, "d_h_conf": 0.03951957503164677, "d_vdw": 0.02, "d_expt": 0.6, "h_solv": -20.654491469668155, "d_calc_s (cal/mol.K)": 2.378736411114084, "expt": -10.27, "calc_vdw": 0.742, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aromatic", "heterocyclic"], "calc": -8.205, "PubChemID": 13195, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -41.35841774983201}, "mobley_4609460": {"d_charging": 0.017, "expt_reference": "10.1007/s10822-010-9350-8", "nickname": " ethyl paraben", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.4376787564593225, "d_h_solv": 0.7106872216221617, "smiles": "CCOC(=O)c1ccc(cc1)O", "calc_h": -23.337283076865788, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.035, "iupac": "ethyl paraben", "calc_charging": -10.544, "d_calc_h": 0.7082209494127562, "d_h_conf": 0.059772052702011545, "d_vdw": 0.031, "d_expt": 0.3, "h_solv": -23.774945855408944, "d_calc_s (cal/mol.K)": 2.3782836327474244, "expt": -9.2, "calc_vdw": 1.01, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "carboxylic acid ester", "aromatic"], "calc": -9.535, "PubChemID": 8434, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -46.293084275920805}, "mobley_8006582": {"d_charging": 0.001, "expt_reference": "10.1021/ct050097l", "nickname": " cyclopentane", "expt_s (cal/K.mol)": -35.03110942, "expt_h": -7.3613848, "h_conf": 0.08456594353273314, "d_h_solv": 0.7086090836772164, "smiles": "C1CCCC1", "calc_h": -8.47582332643833, "d_expt_s (cal/K.mol)": 0.80784028, "d_expt_h": 0.239006, "d_calc": 0.021, "iupac": "cyclopentane", "calc_charging": 0.003, "d_calc_h": 0.7072689955151146, "d_h_conf": 0.04334447904325027, "d_vdw": 0.021, "d_expt": 0.6, "h_solv": -8.56769234973879, "d_calc_s (cal/mol.K)": 2.373237261122456, "expt": 1.2, "calc_vdw": 1.646, "expt_h_reference": "10.1023/B:IJOT.0000028472.63853.2d", "calc_reference": "10.1021/acs.jced.7b00104", "groups": [""], "calc": 1.648, "PubChemID": 9253, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -33.95546981867628}, "mobley_2751110": {"d_charging": 0.015, "expt_reference": "10.1021/ct050097l", "nickname": " 4-nitrophenol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.20324280110425663, "d_h_solv": 0.7024353909393313, "smiles": "c1cc(ccc1[N+](=O)[O-])O", "calc_h": -21.163834125734866, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.03, "iupac": "4-nitrophenol", "calc_charging": -8.16, "d_calc_h": 0.7007355881251321, "d_h_conf": 0.04915602698691298, "d_vdw": 0.027, "d_expt": 0.6, "h_solv": -21.37039497992711, "d_calc_s (cal/mol.K)": 2.3524315829130042, "expt": -10.64, "calc_vdw": -0.312, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["phenol or hydroxyhetarene", "nitro", "aromatic"], "calc": -8.472, "PubChemID": 980, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -42.568620243953944}, "mobley_2198613": {"d_charging": 0.004, "expt_reference": "10.1021/ct050097l", "nickname": " chloroethane", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.05696309342687096, "d_h_solv": 0.6981247671799145, "smiles": "CCCl", "calc_h": -7.527985194543362, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.018, "iupac": "chloroethane", "calc_charging": -1.27, "d_calc_h": 0.6973689772303665, "d_h_conf": 0.031222765942658118, "d_vdw": 0.018, "d_expt": 0.6, "h_solv": -7.594093665344855, "d_calc_s (cal/mol.K)": 2.339766024664015, "expt": -0.63, "calc_vdw": 2.045, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["alkyl chloride"], "calc": 0.775, "PubChemID": 6337, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -27.848348799407557}, "mobley_2864987": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " pentan-2-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.21155218668422873, "d_h_solv": 0.7110233058064331, "smiles": "CCC[C@@H](C)O", "calc_h": -15.600665849602592, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.027, "iupac": "pentan-2-ol", "calc_charging": -5.134, "d_calc_h": 0.7093697762680716, "d_h_conf": 0.055006909845431134, "d_vdw": 0.024, "d_expt": 0.6, "h_solv": -15.816887251852384, "d_calc_s (cal/mol.K)": 2.380960679810183, "expt": -4.39, "calc_vdw": 2.189, "expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["secondary alcohol"], "calc": -2.945, "PubChemID": 22386, "notes": ["Renamed mobley_2864987 from pentan-2-ol to (2R)-pentan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.\n"], "calc_s (cal/mol.K)": -42.44731125139223}, "mobley_36119": {"d_charging": 0.012, "expt_reference": "10.1021/ct050097l", "nickname": " octan-1-ol", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.43673980676061985, "d_h_solv": 0.7158490797467039, "smiles": "CCCCCCCCO", "calc_h": -15.670341336703132, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.033, "iupac": "octan-1-ol", "calc_charging": -5.164, "d_calc_h": 0.7132301250527545, "d_h_conf": 0.07198833261790759, "d_vdw": 0.031, "d_expt": 0.6, "h_solv": -16.120666668837487, "d_calc_s 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"expt_h_reference": "Not available", "calc_reference": "10.1021/acs.jced.7b00104", "groups": ["aryl chloride", "aromatic", "heterocyclic"], "calc": -3.873, "PubChemID": 7977, "notes": ["Experimental uncertainty not presently available, so assigned a default value."], "calc_s (cal/mol.K)": -36.49601279286496}, "mobley_1328936": {"d_charging": 0.011, "expt_reference": "10.1139/v92-210", "nickname": " methyl 4-nitrobenzoate", "expt_s (cal/K.mol)": "Not available", "expt_h": "Not available", "h_conf": 0.37251568998522644, "d_h_solv": 0.7058747802162922, "smiles": "COC(=O)c1ccc(cc1)[N+](=O)[O-]", "calc_h": -19.876925984768604, "d_expt_s (cal/K.mol)": "Not available", "d_expt_h": "Not available", "d_calc": 0.032, "iupac": "methyl 4-nitrobenzoate", "calc_charging": -6.122, "d_calc_h": 0.703593435216204, "d_h_conf": 0.05762005346211105, "d_vdw": 0.03, "d_expt": 0.6, "h_solv": -20.247590630311493, "d_calc_s (cal/mol.K)": 2.3623033784028964, "expt": -6.88, "calc_vdw": -0.467, "expt_h_reference": 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