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Applications to Aqueous Solubility Prediction Using the General Solubility Equation

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Applications to Aqueous Solubility Prediction Using the General Solubility Equation Electronic supporting information for Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation. Table S1. The chemical names, logP from AlogP and melting point in degrees Celsius of the molecules in dataset MP1100. Chemical Name logP Melting (AlogP) Point (oC) (1,2-dibromoethyl)benzene 4.01 72 (1-bromoethyl)benzene 3.61 -65 (1R)-camphor 2.85 177.5 (1R)-camphor-10-sulfonic acid -0.53 200 (1R)-camphor-10-sulfonyl chloride 2.06 66 (1R)-camphorquinone 2.57 199.5 (1R)-endo-fenchyl alcohol 2.3 40.5 (1R,2s)-10,2-camphorsultam 1 180.5 (1R,3S)-camphoric acid 1.51 185.5 (1S)-camphanic acid 1.77 200 (1S)-camphanic chloride 2.15 66 (1S)-camphor 2.85 177.5 (1S)-camphor-10-sulfonyl chloride 2.06 66 (1S)-camphorquinone 2.57 198.5 (1S)-camphorsulfonylimine 1.55 227 (1S,2R)-10,2-camphorsultam 1 183 (1S,2R)-1-phenyl-2-(1-pyrrolidinyl)-1-propanol 2.04 45 (1S,4S)-2-boc-2,5-diazabicyclo(2.2.1)heptane 0.72 75 (2-aminoethoxy)acetic acid -3.18 178 (2-bromoethyl)benzene 3.28 -56 (2-carboxyphenyl)iminodiacetic acid 0.81 217 (2h)1,4-benzothiazin-3(4h)-one 1.65 177 (2-hydroxyethyl)hydrazine -1.48 -70 (2S,5s)-2,5-hexanediol 0.31 53 (3,4-dimethoxyphenylthio)acetic acid 2 102 (3-bromo-2,4,6-trimethylphenylcarbamoyl)methyliminodiacetic acid -0.39 194 (3-chloropropyl)trimethoxysilane 1.98 -50 (3R-cis)-tetrahydro-3-trichloromethyl-1h,3h-pyrrolo(1,2-c)oxazol-1-one 2.06 110 (3S,4R)-4-(4-fluorophenyl)-1-methyl-3-piperidinemethanol 2.06 95.5 (4-bromobutoxy)benzene 3.73 41.5 (4-chlorophenoxy)acetyl chloride 2.65 19 (4-chlorophenylsulfonyl)acetonitrile 1 171 (4-chlorophenylthio)acetic acid 2.71 105.5 (4-chlorophenylthio)acetonitrile 2.91 80 (4-fluorophenylthio)acetic acid 2.05 77.5 (4-fluorophenylthio)acetonitrile 2.31 33.5 (4-imidazolyl)acetonitrile 0.43 137 (4-tert-butylphenoxy)acetonitrile 3.37 68.5 (5-mercapto-1,3,4-thiadiazol-2-ylthio)acetic acid 0.31 167 (benzylthio)acetic acid 2.2 61.5 (chloromethyl)cyclopropane 2.12 -91 (e)-3-dimethylamino-1-(2-pyridyl)-2-propen-1-one 0.49 131 (e)-alpha-(4-chlorophenyl)cinnamonitrile 4.44 115.5 (e)-alpha-methylstilbene 4.84 80.5 (methoxymethyl)diphenylphosphine oxide 1.63 117 (methylamino)acetaldehyde dimethyl acetal -0.3 -73 (methylthio)acetic acid -0.15 13.5 (pentafluorophenyl)diphenylphosphine 5.02 71 (phenylsulfonyl)acetamide -0.36 156 (phenylsulfonyl)acetic acid 0.18 111.5 (phenylthio)acetic acid 2.28 63.5 (R)-1-boc-3-hydroxypiperidine 1.51 46.5 (R)-3-(boc-amino)-3-(4-bromophenyl)propionic acid 3.01 144 (R)-3-boc-thiazolidine-2-carboxylic acid 1.15 91.5 (R)-limonene 4.5 -74 (S)-1-boc-3-hydroxypiperidine 1.51 37 (S)-2-(6-methoxy-2-naphthyl)propionic acid 3.29 155 (S)-2-(boc-amino)-4-phenylbutyric acid 2.92 78 (S)-2-pyrrolidinone-5-carboxylic acid -1.01 160 (S)-3-(boc-amino)-4-(4-pyridyl)butyric acid 1.43 141.5 (S)-3-(boc-amino)-4-phenylbutyric acid 2.82 104 (S)-3-(boc-amino)-5-methylhexanoic acid 2.23 54 (S)-3-(boc-amino)piperidine 1.17 124.5 (S)-3-boc-thiazolidine-2-carboxylic acid 1.15 91.5 (S)-4-sec-butyloxazolidine-2,5-dione 0.73 65.5 (S)-alpha-methoxy-alpha-(trifluoromethyl)phenylacetic acid 2.01 44 (S)-nicotine 0.87 -79 (S,s)-hydrobenzoin 2.05 149 (trimethylsilyl)acetic acid 1.33 41 (2.2)paracyclophane 5.23 285.5 (4-(trifluoromethyl)phenylsulfonyl)acetonitrile 1.49 143.5 (4-(trifluoromethyl)phenylthio)acetic acid 2.98 116 1-(1-methyl-4-piperidinyl)piperazine 0.1 30.5 1-(1-propynyl)cyclohexanol 2.49 48 1-(2,4,6-triisopropylphenylsulfonyl)-1,2,4-triazole 3.03 111 1-(2,4-difluorophenyl)piperazine 1.43 75 1-(2,5-dimethylphenyl)piperazine 2.18 44.5 1-(2-aminoethyl)piperazine -1.4 -19 1-(2-aminophenyl)pyrrole 2.06 93.5 1-(2-bromoethyl)-4-nitrobenzene 3.12 69 1-(2-fluorophenyl)piperazine 1.35 46 1-(2-furoyl)piperazine -0.13 68 1-(2-furyl)-2-nitroethylene 1.39 73.5 1-(2-hydroxyethyl)-2-imidazolidinone -1.57 48.5 1-(2-hydroxyethyl)piperazine -1.67 -39 1-(2-hydroxyethyl)piperidine 0.56 16 1-(2-methoxyethyl)homopiperazine -0.26 66.5 1-(2-methoxyphenyl)piperazine 1.42 37 1-(2-naphthoyl)-3,3,3-trifluoroacetone 3.29 74 1-(2-naphthyl)ethanol 2.77 73.5 1-(2-nitrophenyl)piperidine 3.29 77 1-(2-nitrophenyl)pyrrole 2.81 59 1-(2-phenylethyl)-4-(phenylethynyl)benzene 6.07 105 1-(2-phenylethyl)-4-piperidone 1.81 58 1-(2-pyridylazo)-2-naphthol 3.87 139.5 1-(2-thenoyl)-3,3,3-trifluoroacetone 2.37 42.5 1-(2-thiazolylazo)-2-naphthol 4.17 139 1-(2-trifluoromethylphenyl)imidazole 2.28 51.5 1-(3,4-dichlorophenyl)piperazine 2.72 63 1-(3,4-dimethylphenyl)piperazine 2.18 62.5 1-(3,5-dichlorophenyl)-2,5-dimethyl-1h-pyrrole 4.83 79 1-(3-aminophenyl)ethanol 0.49 67.5 1-(3-aminopropyl)imidazole -0.71 -68 1-(3-chlorophenoxy)-3-butyn-2-ol 2.04 38 1-(3-hydroxypropyl)piperazine -1.22 50 1-(3-methoxybenzoyl)-2-(1-naphthoyl)hydrazine 2.83 190 1-(3-trifluoromethylphenoxy)-3-butyn-2-ol 1.87 31.5 1-(4-aminophenyl)ethanol 0.5 69.5 1-(4-biphenylyl)ethanol 3.42 97 1-(4-bromophenyl)ethanol 2.45 37 1-(4-chlorophenyl)cyclohexane-1-carboxylic acid 3.73 152 1-(4-chlorophenyl)cyclopropanecarboxylic acid 2.76 153.5 1-(4-chlorophenylsulfonyl)-3,3-dimethyl-2-butanone 2.69 97 1-(4-ethoxyphenyl)ethanol 2.28 46.5 1-(4-ethoxyphenyl)ethynyl-4-n-pentylbenzene 6.42 62 1-(4-fluorophenyl)piperazine 1.49 31.5 1-(4-fluorophenyl)pyrrole 2.77 51 1-(4-hydroxyphenyl)-5-mercaptotetrazole 1.31 170 1-(4-iodophenyl)pyrrole 3.57 130.5 1-(4-methoxy-4-biphenylylsulfonyl)proline 2.18 154 1-(4-methoxybenzoyl)-2-(1-naphthoyl)hydrazine 2.86 188.5 1-(4-methoxyphenyl)-1-cyclohexanecarbonitrile 3.81 43 1-(4-methoxyphenyl)-1h-1,2,4-triazole 1.16 97 1-(4-methoxyphenyl)ethynyl-4-n-pentylbenzene 6.13 47 1-(4-methoxyphenyl)ethynyl-4-n-propylbenzene 5.3 61 1-(4-methoxyphenyl)imidazole 1.62 66 1-(4-nitrophenyl)-3-(2-thienyl)-2-propen-1-one 3.53 169 1-(4-nitrophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid 2.68 201 1-(4-nitrophenyl)glycerol 0.74 96 1-(4-nitrophenyl)piperazine 1.27 131 1-(4-nitrophenyl)piperidine 3.37 103.5 1-(4-nitrophenylazo)-2-naphthol 5.04 250 1-(4-pyridyl)piperazine 0.56 138.5 1-(6-methoxy-2-naphthyl)ethanol 2.9 111.5 1-(boc-amino)cyclopentanecarboxylic acid 2.12 132.5 1-(chloromethyl)naphthalene 3.91 32 1-(cyanoacetyl)piperidine 0.49 87.5 1-(cyanoacetyl)pyrrolidine -0.14 72.5 1-(heptafluorobutyryl)imidazole 2.4 10.5 1-(methylsulfonyl)imidazole -1.01 88.5 1-(o-tolyl)piperazine 1.7 46.5 1-(pentafluorobenzoyl)imidazole 2.51 55.5 1-(pentafluorophenyl)ethanol 1.94 33 1-(phenylethynyl)cyclohexanol 3.34 61 1-(phenylsulfonyl)indole 2.56 78 1-(phenylsulfonyl)pyrrole 1.53 88.5 1-(p-toluenesulfonyl)indole 2.73 85 1-(p-toluenesulfonyl)pyrrole 1.66 101 1-(trans-cinnamoyl)imidazole 2.14 130 1-(trifluoromethyl)cyclohexanecarboxylic acid 1.71 69.5 1-(trifluoromethyl)cyclopentanecarboxylic acid 1.39 37 1-(trimethylsilyl)imidazole 0.78 -42 1,1-(azodicarbonyl)dipiperidine 2.09 134.5 1,1,1,2-tetrafluoro-2-iodo-2-(trifluoromethoxy)ethane 2.55 43.5 1,1,1,3,3,3-hexafluoro-2-propanol 2.58 -3 1,1,1-tris(chloromethyl)ethane 2.86 18 1,1,1-tris(hydroxymethyl)ethane -1.34 190 1,1,2,2-tetrachloroethane 2.57 -43 1,1,2,2-tetrafluoroethyl methyl ether 1.83 -107 1,1,2-trichloro-3,3,3-trifluoro-1-propene 3.19 -114 1,1,2-trimethyl-1h-benzo(e)indole 4.38 116.5 1,1,3,3,5,5-hexamethyltrisiloxane 2.71 -67 1,1,3,3-tetramethyldisiloxane 1.66 -78 1,1,3-triphenylpropargyl alcohol 4.6 81 1,1,4,4-tetraphenyl-1,3-butadiene 7.24 197.5 1,1:3,1-terphenyl-5-boronic acid 4.34 294 1,10-decanedicarbonitrile 2.86 17.5 1,10-decanediol 2.7 72.5 1,10-decanedithiol 4.77 17 1,10-dibromodecane 3.6 28 1,10-diiododecane 5.55 30 1,10-phenanthroline, anhydrous 2.31 117.5 1,12-diaminododecane 3.47 70 1,12-dibromododecane 5.61 40 1,12-dodecanediol 3.74 82.5 1,18-octadecanedicarboxylic acid 6.79 127 1,1-bi(2-naphthol) 4.6 216.5 1,1-bis(methylthio)-2-nitroethylene 0.87 125.5 1,1-carbonyldiimidazole -0.33 118 1,1-carbonyldipiperidine 1.61 44.5 1,1-cyclohexanediacetic acid 1.31 180 1,1-cyclopropanedicarboxylic acid -0.21 131.5 1,1-cyclopropanedicarboxylic acid monomethyl ester 0.28 49 1,1-dioxobenzo(b)thiophen-2-ylmethyl chloroformate 1.69 76.5 1,1-diphenyl-2-propyn-1-ol 3.04 46 1,1-diphenylacetone 3.57 61 1,1-diphenylethanol 3.3 80 1,1-diphenylethylene 4.53 6 1,1-thiocarbonyldi-2(1h)-pyridone 1.59 164.5 1,2,3,4-tetrafluorobenzene 2.34 -42 1,2,3,4-tetrahydrocarbazole 3.77 119 1,2,3,4-tetrahydroisoquinoline 1.31 -30 1,2,3,4-tetrahydronaphthalene 3.79 -36 1,2,3,4-tetrahydroquinoline 2.27 14 1,2,3-benzotriazin-4(3h)one 0.25 223 1,2,3-hexanetriol -0.85 65.5 1,2,3-thiadiazole-4-carboxaldehyde 0.25 85 1,2,3-thiadiazole-4-carboxylic acid -0.66 227.5 1,2,3-triacetoxybenzene 1.58 166 1,2,3-tribromopropane 3.24 16.5 1,2,3-trichloro-4-nitrobenzene 3.65 54.5 1,2,3-trichloro-5-nitrobenzene 3.69 69.5 1,2,3-trichlorobenzene 4.07 54 1,2,3-trichloropropane 2.29 -14 1,2,3-trimethoxybenzene 2.02 44 1,2,4,5-tetrabromobenzene 5.03 177.5 1,2,4,5-tetrachlorobenzene 4.61 140 1,2,4,5-tetrafluorobenzene 2.43 4 1,2,4,5-tetrakis(isopropylthio)benzene 7.01 77 1,2,4,5-tetramethylbenzene 4.05 78.5 1,2,4-benzenetricarboxylic anhydride 0.98 167 1,2,4-butanetriol -1.59 -20 1,2,4-triacetoxybenzene 1.63 99 1,2,4-triazole -0.8 120 1,2,4-triazolo(4,3-a)pyridin-3(2h)-one 0.19 234 1,2,4-triazolo(4,3-a)pyridine-3-thiol 1.2 209.5 1,2,4-tribromobenzene 4.42 42 1,2,4-trichloro-5-iodobenzene 4.48 103.5 1,2,4-trichlorobenzene 4.08 17 1,2,4-trifluoro-5-nitrobenzene 1.97 -11 1,2,4-trimethylbenzene 3.62 -44 1,2,4-triphenyl-1,4-butanedione 4.81 128 1,2,5-trichloro-3-iodobenzene 4.47 52 1,2,6-hexanetriol -0.8 -20 1,2-benzenedimethanol 0.33 61.5 1,2-benzenedithiol 1.8 23 1,2-benzisoxazol-3(2h)-one 0.79 138.5 1,2-bis(1-naphthyl)ethane
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