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Solvation free energy

Solvation free energy

MolID Name ΔGsolv (kcal/mol) Reference
1 Ammonia -4.29 13FreeSolv
2 Formaldehyde -2.75 13FreeSolv
3 Hydrogen peroxide -8.58 12MNSol
4 Hydrogen sulfide -0.7 13FreeSolv
5 Acetaldehyde -3.5 13FreeSolv
7 Ethylamine -4.5 13FreeSolv
6 Dimethylamine -4.29 13FreeSolv
8 Azetidine; Trimethyleneimine; Azacyclobutane -5.56 13FreeSolv
9 Acetamide; Acetic acid amide -9.71 13FreeSolv
10 Propylamine -4.39 13FreeSolv
11 Urea; Carbamide -13.8 12MNSol
12 1,2-Ethanediamine; Ethylenediamine -9.72 12MNSol
13 1,2-Ethanediol -9.3 13FreeSolv
14 Pyrrole -4.78 13FreeSolv
15 Pyrrolidine; Azacyclopentane -5.48 13FreeSolv
16 Diethylamine -4.07 13FreeSolv
17 Nitroethane -3.71 13FreeSolv
18 2-Methoxyethylamine -6.55 13FreeSolv
19 1-Methylimidazole -8.41 13FreeSolv
20 Piperidine; Azacyclohexane -5.11 13FreeSolv
21 Piperazine; 1,4-Diazacyclohexane -7.4 13FreeSolv
22 Morpholine -7.17 13FreeSolv
23 Glycerol -13.43 13FreeSolv
26 2-Methylpyridine; 2-Picoline -4.63 13FreeSolv
24 Aniline -5.49 13FreeSolv
25 3-Methylpyridine; 3-Picoline -4.77 13FreeSolv
27 Cyclohexylamine -4.59 13FreeSolv
28 1-Methylpiperidine -3.88 13FreeSolv
29 2,2,2-Trifluoroethanol -4.31 13FreeSolv
31 Hexylamine -3.95 13FreeSolv
32 Triethylamine -3.22 13FreeSolv
30 Diisopropylamine -3.22 13FreeSolv
33 3-Methylbutanoic acid; Isovaleric acid -6.09 13FreeSolv
34 Benzaldehyde -4.02 13FreeSolv
35 4-Pyridinecarboxaldehyde -7 13FreeSolv
42 3,5-Dimethylpyridine; 3,5-Lutidine -4.84 13FreeSolv
39 3,4-Dimethylpyridine; 3,4-Lutidine -5.22 13FreeSolv
36 2-Ethylpyridine -4.33 13FreeSolv
40 2,3-Dimethylpyridine; 2,3-Lutidine -4.82 13FreeSolv
38 2,4-Dimethylpyridine; 2,4-Lutidine -4.86 13FreeSolv
41 2,5-Dimethylpyridine; 2,5-Lutidine -4.72 13FreeSolv
37 3-Methylaniline; m-Toluidine -5.67 12MNSol
43 m-Cresol -5.49 13FreeSolv
44 1,3-Benzenediamine -9.92 12MNSol
45 Benzenethiol; Thiophenol -2.55 13FreeSolv
46 Uracil -16.59 12MNSol
47 2-Fluorophenol -5.29 13FreeSolv
48 4-Fluorophenol -6.19 13FreeSolv
50 3-Chloropyridine -4.01 13FreeSolv
49 2-Chloropyridine -4.39 13FreeSolv
51 Heptylamine -3.79 13FreeSolv
52 Hexanoic acid -6.21 13FreeSolv
53 4-Hydroxybenzonitrile; 4-Cyanophenol -10.17 13FreeSolv
54 3-Hydroxybenzonitrile; 3-Cyanophenol -9.65 13FreeSolv
55 2,6-Dimethylaniline; 2,6-Xylidine -5.21 13FreeSolv
56 N-Ethylaniline -4.62 12MNSol
58 Salicylaldehyde -4.68 13FreeSolv
57 Benzoic acid -3.82 12MNSol
59 Nitrobenzene -4.12 13FreeSolv
61 4-Methoxyaniline; p-Anisidine -7.48 13FreeSolv
60 2-Methoxyaniline; o-Anisidine -6.12 13FreeSolv
62 3-Methoxyaniline; m-Anisidine -7.29 13FreeSolv
63 3-Methoxyphenol -7.66 13FreeSolv
64 2-Chloroaniline -4.91 13FreeSolv
66 3-Chloroaniline -5.82 13FreeSolv
65 4-Chloroaniline -5.9 13FreeSolv
68 2-Chlorophenol -4.55 13FreeSolv
67 4-Chlorophenol -7.03 13FreeSolv
69 3-Chlorophenol -6.62 13FreeSolv
70 Cyanuric acid -18.06 13FreeSolv
71 Quinoline -5.72 13FreeSolv
72 Octylamine -3.65 13FreeSolv
73 Dibutylamine -3.24 13FreeSolv
75 3-Nitroaniline -8.84 13FreeSolv
74 2-Nitroaniline -7.37 13FreeSolv
76 4-Nitrophenol -10.64 13FreeSolv
77 2-Nitrophenol -4.58 13FreeSolv
78 3-Nitrophenol -9.62 13FreeSolv
79 2-Naphthylamine -7.47 13FreeSolv
80 1-Naphthylamine -7.28 13FreeSolv
82 2-Naphthol -8.11 13FreeSolv
81 1-Naphthol -7.67 13FreeSolv
83 4-tert-Butylphenol; 4-(2-Methyl-2-propyl)phenol -5.91 13FreeSolv
85 2-Methoxybenzoic acid -10.32 12MNSol
84 4-Methoxybenzoic acid; p-Anisic acid -9.15 12MNSol
86 3-Methoxybenzoic acid -8.93 12MNSol
87 Acetylsalicylic acid; 2-(Acetyloxy)benzoic acid; Aspirin -9.94 13FreeSolv
88 D-Mannitol -23.62 13FreeSolv
89 2-Iodophenol -6.2 13FreeSolv
90 Mefenamic acid -6.78 13FreeSolv
91 4-Amino-3,5,6-trichloro-2-pyridinecarboxlic acid -11.96 12MNSol
92 3,5-Dibromo-4-hydroxybenzonitrile -9 12MNSol
93 Amitriptyline -7.43 13FreeSolv
107 3-Hydroxybenzaldehyde -9.51 12MNSol
107 3-Hydroxybenzaldehyde -9.5 06RACK
107 3-Hydroxybenzaldehyde -9.52 13FreeSolv
107 3-Hydroxybenzaldehyde -9.51 09MCT
124 4-Hydroxybenzaldehyde -10.48 12MNSol
124 4-Hydroxybenzaldehyde -8.83 13FreeSolv
124 4-Hydroxybenzaldehyde -10.48 09MCT
121 Acetic acid -6.7 12MNSol
121 Acetic acid -6.69 13FreeSolv
121 Acetic acid -6.7 09MCT
102 Butanoic acid; Butyric acid -6.36 12MNSol
102 Butanoic acid; Butyric acid -6.35 13FreeSolv
102 Butanoic acid; Butyric acid -6.36 09MCT
122 o-Cresol -5.87 12MNSol
122 o-Cresol -5.9 13FreeSolv
122 o-Cresol -5.87 06RACK
122 o-Cresol -5.87 09MCT
114 2-Methoxyphenol -5.94 13FreeSolv
114 2-Methoxyphenol -5.57 06RACK
113 Ethanol -5.01 12MNSol
113 Ethanol -5.0 13FreeSolv
113 Ethanol -5.01 09MCT
123 Imidazole -9.81 12MNSol
123 Imidazole -9.63 13FreeSolv
115 Methanethiol -1.24 06RACK
115 Methanethiol -1.24 12MNSol
115 Methanethiol -1.24 09MCT
115 Methanethiol -1.2 13FreeSolv
120 Methanol -5.11 12MNSol
120 Methanol -5.1 13FreeSolv
120 Methanol -5.11 09MCT
110 N,N-Dimethylaniline -3.58 12MNSol
110 N,N-Dimethylaniline -3.58 09MCT
110 N,N-Dimethylaniline -3.45 13FreeSolv
130 Water -6.32 06RACK
130 Water -6.31 12MNSol
108 Phenol -6.61 06RACK
108 Phenol -6.62 12MNSol
108 Phenol -6.62 09MCT
108 Phenol -6.6 13FreeSolv
129 Propanoic acid; Propionic acid -6.47 09MCT
129 Propanoic acid; Propionic acid -6.47 12MNSol
129 Propanoic acid; Propionic acid -6.46 13FreeSolv
111 Pyridine -4.69 13FreeSolv
111 Pyridine -4.7 09MCT
111 Pyridine -4.7 12MNSol
104 Trimethylamine -3.23 09MCT
104 Trimethylamine -3.23 12MNSol
104 Trimethylamine -3.2 13FreeSolv
112 Benzamide -10.9 12MNSol
112 Benzamide -10.9 09MCT
112 Benzamide -11.0 13FreeSolv
109 p-Cresol -6.14 12MNSol
109 p-Cresol -6.13 13FreeSolv
109 p-Cresol -6.14 09MCT
99 Methylamine -4.56 12MNSol
99 Methylamine -4.55 13FreeSolv
99 Methylamine -4.56 09MCT
116 Nitromethane -4.02 13FreeSolv
116 Nitromethane -3.95 12MNSol
116 Nitromethane -3.95 09MCT
125 2-Methylaniline -5.56 12MNSol
125 2-Methylaniline -5.53 13FreeSolv
125 2-Methylaniline -5.56 09MCT
128 4-Nitroaniline -9.45 12MNSol
128 4-Nitroaniline -10.27 06RACK
128 4-Nitroaniline -9.82 13FreeSolv
98 N-Methylaniline -4.68 09MCT
98 N-Methylaniline -4.69 13FreeSolv
98 N-Methylaniline -4.68 12MNSol
105 4-Bromophenol -7.13 12MNSol
105 4-Bromophenol -5.85 13FreeSolv
105 4-Bromophenol -7.13 06RACK
105 4-Bromophenol -7.13 09MCT
126 4-Methylaniline; p-Toluidine -5.55 12MNSol
126 4-Methylaniline; p-Toluidine -5.57 13FreeSolv
126 4-Methylaniline; p-Toluidine -5.55 09MCT
132 Allyl alcohol -5.03 13FreeSolv
132 Allyl alcohol -5.08 09MCT
132 Allyl alcohol -5.08 12MNSol
119 2,6-Dimethylpyridine -4.6 12MNSol
119 2,6-Dimethylpyridine -4.6 09MCT
119 2,6-Dimethylpyridine -4.59 13FreeSolv
103 4-Methylpyridine; 4-Picoline -4.94 12MNSol
103 4-Methylpyridine; 4-Picoline -4.94 09MCT
103 4-Methylpyridine; 4-Picoline -4.93 13FreeSolv
127 4-Methylmorpholine; N-Methylmorpholine -6.34 09MCT
127 4-Methylmorpholine; N-Methylmorpholine -6.32 13FreeSolv
127 4-Methylmorpholine; N-Methylmorpholine -6.34 12MNSol
100 2-Methylpyrazine -5.57 09MCT
100 2-Methylpyrazine -5.51 13FreeSolv
100 2-Methylpyrazine -5.57 12MNSol
117 Pentanoic acid -6.16 13FreeSolv
117 Pentanoic acid -2.86 12MNSol
106 Butylamine -4.29 12MNSol
106 Butylamine -4.24 13FreeSolv
106 Butylamine -4.29 09MCT
131 2-Methoxyethanol -6.77 09MCT
131 2-Methoxyethanol -6.77 12MNSol
131 2-Methoxyethanol -6.76 06RACK
131 2-Methoxyethanol -6.62 13FreeSolv
101 Pentylamine -4.09 13FreeSolv
101 Pentylamine -4.1 09MCT
101 Pentylamine -4.1 12MNSol
118 Hydrazine -6.26 09MCT
118 Hydrazine -9.3 13FreeSolv
118 Hydrazine -6.26 12MNSol


References

RefID Reference
13FreeSolv David L. Mobley, Experimental and Calculated Small Molecule Hydration Free Energies. eScholarship. Version 0.32.
12MNSol Marenich et al., Minnesota Solvation Database-version 2012.
06RACK Rizzo et al., J. Chem. Theory Comput., 2006, 2(1) 128-139.
09MCT Marenich et al., J. Phys. Chem. B, 2009, 113 (18) 6378-6396.