Table 5.

Solvation free energies (in kcal/mol) of all 353 organic compounds. POL: the polar/electrostatic component; NP_rep: the repulsive nonpolar component; NP_att: the attractive nonpolar component; TOT: total theoretical values; EXP: experimental values.

No.	Compound	POL	NPrep	NPatt	TOT	EXP
1	methane	-0.75	6.35	-3.78	1.82	1.98
2	propane	-0.39	11.18	-8.46	2.33	1.96
3	2-methyl propane	-1.19	13.17	-10.40	1.58	2.32
4	2,2-dimethyl propane	-1.44	14.97	-12.23	1.31	2.50
5	n-butane	-0.61	13.44	-10.36	2.47	2.08
6	2,2-dimethylbutane	-1.48	16.82	-13.80	1.54	2.59
7	cyclopentane	-0.05	13.83	-11.77	2.01	1.20
8	n-pentane	-0.33	15.68	-12.50	2.85	2.33
9	2-methylpentane	-1.08	17.48	-14.23	2.17	2.52
10	3-methyl pentane	-0.53	17.26	-14.14	2.58	2.51
11	2,4-dimethyl pentane	-1.89	19.22	-15.99	1.34	2.88
12	2,2,4-trimethyl pentane	-2.09	20.75	-17.35	1.31	2.85
13	methylcyclopentane	-0.90	15.93	-13.52	1.52	1.60
14	n-hexane	-0.57	17.94	-14.66	2.71	2.49
15	cyclohexane	-0.02	15.62	-13.52	2.08	1.23
16	methylcyclohexane	-0.76	17.63	-15.46	1.41	1.71
17	cis-1,2-dimethylcyclohexane	-1.24	19.36	-16.80	1.32	1.58
18	n-heptane	-0.72	20.20	-16.56	2.92	2.62
19	n-octane	-0.58	22.49	-18.57	3.34	2.89
20	ethylene	-1.99	7.72	-4.95	0.77	1.27
21	propylene	-2.03	10.20	-7.38	0.79	1.27
22	2-methyl propene	-2.37	12.44	-9.54	0.53	1.16
23	1-butene	-1.92	12.54	-9.52	1.10	1.38
24	2-methyl-2-butene	-1.35	14.56	-11.63	1.58	1.31
25	3-methyl-1-butene	-2.66	14.61	-11.26	0.69	1.83
26	1-pentene	-1.99	14.79	-11.61	1.18	1.66
27	trans-2-pentene	-1.27	15.02	-11.70	2.05	1.34
28	4-methyl-1-pentene	-2.54	16.62	-13.27	0.80	1.91
29	1-hexene	-1.92	17.07	-13.47	1.68	1.66
30	cyclohexene	-1.07	14.86	-12.78	1.01	0.37
31	trans-2-heptene	-1.44	19.54	-15.77	2.33	1.66
32	1-methylcyclohexene	-1.41	17.05	-14.57	1.07	0.67
33	1-octene	-2.13	21.59	-17.58	1.87	2.17
34	1,3-butadiene	-3.29	11.44	-8.37	-0.22	0.61
35	2-methyl-1,3-butadiene	-3.23	13.44	-10.58	-0.37	0.68
36	2,3-dimethyl-1,3-butadiene	-2.93	15.35	-12.50	-0.09	0.40
37	1,4-pentadiene	-3.56	13.84	-10.49	-0.21	0.94
38	1,5-hexadiene	-3.38	16.18	-12.51	0.29	1.01
39	acetylene	-4.28	6.80	-4.20	-1.68	-0.01
40	propyne	-3.75	9.40	-6.66	-1.01	-0.48
41	1-butyne	-3.71	11.85	-8.78	-0.65	-0.15
42	1-pentyne	-3.94	14.08	-11.00	-0.86	-0.16
43	1-hexyne	-3.85	16.37	-12.98	-0.45	0.01
44	1-heptyne	-3.89	18.62	-14.97	-0.25	0.60
45	1-octyne	-4.07	20.87	-17.32	-0.52	0.71
46	1-nonyne	-3.98	23.14	-19.30	-0.15	1.05
47	benzene	-2.56	12.95	-10.93	-0.54	-0.89
48	toluene	-3.10	15.25	-12.97	-0.82	-0.76
49	1,2,4-trimethylbenzene	-3.50	19.40	-16.81	-0.91	-0.86
50	ethylbenzene	-2.57	17.49	-14.91	0.01	-0.61
51	m-xylene	-3.49	17.51	-14.92	-0.90	-0.80
52	o-xylene	-3.45	17.11	-15.03	-1.36	-0.90
53	p-xylene	-3.37	17.55	-14.96	-0.78	-0.80
54	propylbenzene	-2.99	19.75	-16.70	0.07	-0.53
55	2-propylbenzene	-3.28	19.37	-16.27	-0.18	-0.30
56	butylbenzene	-3.36	21.99	-18.59	0.04	-0.40
57	2-butylbenzene	-3.09	21.46	-18.41	-0.04	-0.45
58	tert-butylbenzene	-3.60	20.85	-17.95	-0.69	-0.44
59	tert-amylbenzene	-3.59	22.73	-19.72	-0.58	-0.18
60	naphthalene	-4.55	17.89	-16.48	-3.14	-2.41
61	anthracene	-5.85	22.82	-21.67	-4.69	-4.23
62	phenanthrene	-5.48	22.55	-21.61	-4.54	-4.06
63	acenaphthene	-4.43	20.71	-19.41	-3.13	-3.4
64	p-chlorotoluene	-2.40	16.85	-14.82	-0.37	-1.92
65	fluoromethane	-1.16	6.73	-4.32	1.25	-0.22
66	1,1-difluoroethane	-1.54	9.94	-7.38	1.02	-0.11
67	tetrafluoromethane	-0.10	8.94	-6.36	2.48	3.16
68	hexafluoroethane	-0.08	12.27	-9.53	2.67	3.94
69	octafluoropropane	-0.27	15.19	-12.63	2.29	4.28
70	fluorobenzene	-2.83	13.61	-11.44	-0.66	-0.78
71	2-chloro-1,1,1-trifluoroethane	-2.97	11.98	-9.98	-0.96	0.05
72	chlorofluoromethane	-2.19	8.35	-6.60	-0.44	-0.77
73	chlorotrifluoromethane	-0.01	9.90	-7.84	2.05	2.52
74	dichlorodifluoromethane	0.00	10.89	-9.36	1.53	1.69
75	fluorotrichloromethane	-0.01	11.85	-10.70	1.14	0.82
76	1,1,2-trichloro-1,2,2-trifluoroethane	-0.02	14.89	-13.59	1.28	1.77
77	1,1,2,2-tetrachlorodifluoroethane	-0.03	15.76	-14.80	0.92	0.82
78	chloropentafluoroethane	-0.04	13.17	-10.99	2.15	2.86
79	1,1-dichorotetrafluoroethane	-0.04	14.04	-12.16	1.84	2.50
80	1,2-dichlorotetrafluoroethane	-0.02	14.06	-12.34	1.70	2.31
81	1-bromo-1-chloro-2,2,2-trifluoroethane	-2.67	14.37	-12.61	-0.91	-0.13
82	bromotrifluoromethane	-0.01	10.98	-8.85	2.13	1.79
83	1-bromo-1,2,2,2-tetrafluoroethane	-3.08	13.50	-11.28	-0.86	0.52
84	chloromethane	-1.77	7.74	-5.96	0.02	-0.56
85	dichloromethane	-2.41	9.37	-8.14	-1.19	-1.36
86	tetrachloromethane	-0.03	12.78	-12.05	0.70	0.10
87	chloroethane	-0.85	10.29	-8.29	1.15	-0.63
88	1,1-dichloroethane	-1.41	11.82	-10.28	0.14	-0.85
89	e-1,2-dichloroethane	-1.68	11.72	-10.21	-0.18	-1.73
90	1,1,1-trichloroethane	-0.79	13.39	-12.15	0.46	-0.25
91	1,1,2-trichloroethane	-2.57	13.19	-12.16	-1.54	-1.95
92	1,1,1,2-tetrachloroethane	-2.43	14.69	-13.79	-1.52	-1.15
93	1,1,2,2-tetrachloroethane	-3.65	14.60	-13.89	-2.93	-2.36
94	pentachloroethane	-2.04	16.04	-15.50	-1.50	-1.36
95	hexachloroethane	-0.05	17.40	-17.17	0.17	-1.40
96	1-chloropropane	-1.33	12.61	-10.38	0.90	-0.35
97	2-chloropropane	-1.13	12.54	-10.36	1.05	-0.24
98	1,2-dichloropropane	-2.87	13.91	-12.15	-1.10	-1.25
99	1,3-dichloropropane	-2.18	14.00	-12.29	-0.47	-1.90
100	1-chlorobutane	-1.51	14.86	-12.55	0.80	-0.14
101	2-chlorobutane	-1.25	14.69	-12.28	1.16	0.07
102	1,1-dichlorobutane	-1.84	16.26	-14.24	0.19	-0.70
103	1-chloropentane	-1.31	17.11	-14.49	1.31	-0.07
104	2-chloropentane	-1.10	16.95	-14.14	1.71	0.07
105	3-chloropentane	-1.00	16.80	-14.16	1.64	0.07
106	chloroethylene	-1.60	9.36	-7.17	0.60	0.49
107	cis-1,2-dichloroethylene	-1.44	10.91	-9.21	0.26	-1.17
108	trans-1,2-dichloroethylene	-1.16	10.99	-9.33	0.49	-0.76
109	trichloroethylene	-0.50	12.53	-11.23	0.81	-0.44
110	tetrachloroethylene	0.00	14.06	-13.25	0.82	0.05
111	3-chloropropane	-1.30	12.61	-10.40	0.91	-0.57
112	chlorobenzene	-2.02	14.55	-12.87	-0.35	-1.01
113	o-chlorotoluene	-2.47	16.60	-14.71	-0.59	-1.15
114	1,2-dichlorobenzene	-1.73	16.02	-14.90	-0.61	-1.36
115	1,3-dichlorobenzene	-1.40	16.14	-15.03	-0.29	-0.98
116	1,4-dichlorobenzene	-1.29	16.17	-14.77	0.11	-1.01
117	2,2′-dichlorobiphenyl	-3.97	24.52	-21.99	-1.45	-2.73
118	2,3-dichlorobiphenyl	-3.64	24.48	-22.57	-1.72	-2.45
119	2,2,3′-trichlorobiphenyl	-3.56	25.93	-23.88	-1.52	-1.99
120	bromotrichloromethane	-0.03	13.75	-12.91	0.81	-0.93
121	1-chloro-2-bromoethane	-1.79	12.78	-11.06	-0.06	-1.95
122	bromomethane	-2.32	8.90	-6.98	-0.41	-0.82
123	dibromomethane	-3.08	11.57	-9.93	-1.44	-2.11
124	bromoethane	-0.96	11.34	-9.17	1.21	-0.70
125	1,2-dibromoethane	-1.85	13.85	-11.92	0.09	-2.10
126	1-bromopropane	-1.61	13.66	-11.27	0.78	-0.56
127	2-bromopropane	-1.13	13.50	-11.25	1.13	-0.48
128	1,2-dibromopropane	-3.48	15.82	-13.82	-1.48	-1.94
129	1,3-dibromopropane	-2.68	16.13	-14.14	-0.70	-1.96
130	1-bromo-2-methylpropane	-2.65	15.46	-13.04	-0.23	-0.03
131	1-bromobutane	-1.85	15.94	-13.33	0.76	-0.41
132	1-bromo-3-methylbutane	-2.47	17.73	-14.96	0.30	0.20
133	1-bromopentane	-1.57	18.19	-15.41	1.21	-0.08
134	3-bromopropene	-3.48	12.70	-10.34	-1.12	-0.86
135	bromobenzene	-1.97	15.60	-13.68	-0.04	-1.46
136	1,4-dibromobenzne	-1.14	18.24	-16.64	0.46	-2.30
137	p-bromotoluene	-2.40	17.89	-15.63	-0.14	-1.39
138	1-bromo-2-ethylbenzene	-1.97	19.57	-17.20	0.40	-1.19
139	o-bromocumene	-2.49	21.42	-18.85	0.07	-0.85
140	methanol	-5.21	6.71	-5.32	-3.81	-5.07
141	ethanol	-4.98	9.30	-7.64	-3.33	-4.90
142	2,2,2-trifluoroethanol	-6.56	11.02	-9.36	-4.90	-4.30
143	ethylene glycol	-10.63	9.72	-9.01	-9.92	-9.30
144	1-propanol	-5.93	11.60	-9.88	-4.21	-4.85
145	2-propanol	-5.52	11.63	-9.72	-3.61	-4.75
146	1,1,1-trifluoro-2-propanol	-6.18	13.19	-11.28	-4.27	-4.16
147	2,2,3,3-tetrafluoropropanol	-7.53	13.53	-11.74	-5.74	-4.90
148	2,2,3,3,3-pentafluoropropanol	-5.84	14.15	-12.27	-3.96	-4.15
149	hexafluoro-2-propanol	-6.68	14.66	-12.75	-4.77	-3.76
150	2-methyl-1-propanol	-6.44	13.54	-11.67	-4.57	-4.51
151	1-butanol	-5.53	13.86	-11.89	-3.56	-4.72
152	2-butanol	-5.49	13.82	-11.81	-3.48	-4.61
153	tert-butyl alcohol	-6.07	13.67	-11.70	-4.09	-4.51
154	2-methyl-1-butanol	-5.78	15.59	-13.49	-3.67	-4.42
155	3-methyl butanol	-6.02	15.70	-13.67	-3.98	-4.42
156	2-methyl-2-butanol	-5.99	15.64	-13.39	-3.74	-4.43
157	2,3-dimethylbutanol	-6.34	17.30	-15.20	-4.25	-3.91
158	1-pentanol	-5.58	16.12	-13.94	-3.39	-4.49
159	2-pentanol	-5.36	16.09	-13.63	-2.90	-4.39
160	3-pentanol	-4.56	16.04	-13.67	-2.18	-4.35
161	2-methyl-1-pentanol	-6.02	17.86	-15.42	-3.58	-3.93
162	2-methyl-2-pentanol	-6.17	17.89	-15.38	-3.66	-3.93
163	2-methyl-3-pentanol	-5.82	17.79	-15.33	-3.36	-3.89
164	4-methyl-2-pentanol	-6.07	17.85	-15.37	-3.59	-3.74
165	cyclopentanol	-5.44	14.32	-13.11	-4.23	-5.49
166	1-hexanol	-6.03	18.40	-15.93	-3.56	-4.36
167	3-hexanol	-4.73	18.32	-15.68	-2.10	-3.68
168	cyclohexanol	-5.22	16.10	-14.89	-4.01	-4.95
169	4-heptanol	-4.64	20.56	-17.66	-1.74	-4.01
170	cycloheptanol	-5.39	17.86	-16.52	-4.05	-5.49
171	1-heptanol	-5.91	20.66	-17.97	-3.22	-4.25
172	1-octanol	-5.81	22.92	-19.98	-2.87	-4.10
173	allyl alcohol	-6.83	10.63	-8.70	-4.90	-5.03
174	cyclopentanol	-5.44	14.32	-13.11	-4.23	-5.49
175	phenol	-8.16	13.61	-12.39	-6.94	-6.53
176	4-bromophenol	-7.69	16.25	-15.06	-6.50	-7.10
177	4-nitrophenol	-12.28	15.95	-16.97	-13.29	-10.6
178	4-tert-butylphenol	-8.95	21.52	-19.26	-6.69	-5.92
179	2-creol	-8.57	15.75	-14.24	-7.06	-5.86
180	3-creol	-8.52	15.88	-14.33	-6.97	-5.49
181	4-creol	-8.38	15.91	-14.38	-6.85	-6.12
182	2,2,2-trifluoroethanol	-6.56	11.02	-9.36	-4.90	-4.31
183	p-bromophenol	-7.69	16.25	-15.06	-6.50	-7.13
184	2-methoxyethanol	-8.09	12.26	-11.30	-7.13	-6.77
185	dimethoxymethane	-4.02	12.45	-11.35	-2.92	-2.93
186	methyl propyl ether	-2.39	14.15	-11.91	-0.15	-1.66
187	methyl iopropyl ether	-3.11	13.90	-11.69	-0.90	-2.00
188	methyl tert-butyl ether	-3.51	15.68	-13.35	-1.18	-2.21
189	diethyl ether	-2.08	14.45	-12.07	0.30	-1.75
190	ethyl propyl ether	-2.66	16.73	-14.10	-0.03	-1.81
191	dipropyl ether	-3.51	19.04	-16.22	-0.69	-1.16
192	diiopropyl ether	-4.12	18.53	-15.24	-0.84	-0.53
193	di-n-butyl ether	-2.42	23.56	-20.38	0.77	-0.83
194	tetrahydrofuran	-2.23	12.28	-11.21	-1.17	-3.12
195	2-methyltetrahydrofuran	-3.04	14.64	-13.06	-1.46	-3.3
196	aniole	-4.45	15.87	-14.53	-3.11	-2.45
197	ethyl phenyl ether	-4.68	18.45	-16.24	-2.46	-4.28
198	1,1-diethoxyethane	-4.17	19.83	-16.73	-1.07	-3.27
199	1,2-dimethoxyethane	-4.19	14.80	-13.30	-2.70	-4.84
200	1,2-diethoxyethane	-4.60	19.98	-17.65	-2.28	-3.53
201	1,3-dioxolane	-3.96	10.69	-10.70	-3.97	-4.09
202	1,4-dioxane	-4.67	12.65	-12.68	-4.70	-5.05
203	2,2,2-trifluoroethyl vinyl ether	-4.47	15.28	-12.56	-1.75	-0.12
204	acetaldehyde	-3.67	8.77	-6.95	-1.85	-3.50
205	propanal	-3.69	11.13	-9.19	-1.74	-3.44
206	butanal	-3.82	13.41	-11.24	-1.66	-3.18
207	pentanal	-3.90	15.67	-13.29	-1.53	-3.03
208	hexanal	-3.83	17.93	-15.36	-1.26	-2.81
209	heptanal	-4.00	20.17	-17.27	-1.10	-2.67
210	octanal	-4.04	22.44	-19.37	-0.97	-2.29
211	nonanal	-3.96	24.71	-21.37	-0.62	-2.07
212	trans-2-butenal	-4.42	12.51	-10.47	-2.38	-4.23
213	trans-2-hexenal	-4.61	17.11	-14.54	-2.05	-3.68
214	trans-2-octenal	-4.48	21.61	-18.70	-1.57	-3.44
215	trans,trans-2,4-hexadienal	-5.65	16.23	-13.74	-3.16	-4.64
216	benzaldehyde	-5.06	15.05	-13.73	-3.74	-4.02
217	m-hydroxybenzaldehyde	-10.33	15.69	-15.14	-9.78	-9.51
218	p-hydroxybenzaldehyde	-11.26	15.70	-15.17	-10.73	-10.47
219	acetone	-4.10	11.15	-9.25	-2.19	-3.80
220	2-butanone	-4.04	13.41	-11.26	-1.89	-3.71
221	3-methyl-2-butanone	-4.45	15.37	-13.03	-2.12	-3.24
222	3,3-dimethylbutanone	-4.68	16.88	-14.44	-2.25	-2.89
223	2-pentanone	-4.18	15.69	-13.16	-1.66	-3.52
224	3-pentanone	-3.61	15.67	-13.15	-1.09	-3.41
225	4-methyl-2-pentanone	-4.61	17.53	-14.96	-2.04	-3.06
226	2,4-dimethyl-3-pentanone	-5.02	19.49	-16.39	-1.92	-2.74
227	cyclopentanone	-3.99	13.90	-12.63	-2.73	-4.68
228	2-hexanone	-4.35	17.96	-15.15	-1.55	-3.41
229	2-heptanone	-4.23	20.21	-17.32	-1.34	-3.04
230	4-heptanone	-4.24	20.23	-17.10	-1.12	-2.93
231	2-octanone	-4.31	22.46	-19.20	-1.05	-2.88
232	2-nonanone	-4.45	24.75	-21.20	-0.89	-2.48
233	5-nonanone	-4.86	24.76	-21.11	-1.21	-2.67
234	2-undecanone	-4.46	29.27	-25.22	-0.41	-2.15
235	acetophenone	-5.23	17.23	-15.94	-3.95	-4.58
236	acetic acid	-9.05	9.44	-8.56	-8.17	-6.70
237	propionic acid	-9.33	11.72	-10.57	-8.18	-6.46
238	butyric acid	-9.27	13.99	-12.5	-7.77	-6.35
239	pentanoic acid	-8.94	16.26	-14.61	-7.29	-6.16
240	hexanoic acid	-9.40	18.52	-16.60	-7.48	-6.21
241	4-amino-3,5,6-trichloropyridine-2-carboxylic acid	-12.64	20.39	-21.81	-14.07	-11.96
242	methyl formate	-4.01	9.43	-8.48	-3.06	-2.78
243	ethyl formate	-3.95	12.04	-10.68	-2.60	-2.65
244	propyl formate	-4.23	14.32	-12.82	-2.73	-2.48
245	methyl acetate	-5.64	11.96	-10.59	-4.27	-3.31
246	iopropyl formate	-4.28	14.21	-12.60	-2.67	-2.02
247	iobutyl formate	-4.46	16.29	-14.61	-2.78	-2.22
248	ioamyl formate	-4.62	18.44	-16.59	-2.76	-2.13
249	ethyl acetate	-5.77	14.56	-12.69	-3.89	-3.08
250	propyl acetate	-6.30	16.87	-14.82	-4.24	-2.85
251	iopropyl acetate	-5.99	16.66	-14.48	-3.81	-2.65
252	butyl acetate	-5.84	19.13	-16.90	-3.61	-2.55
253	iobutyl acetate	-6.45	18.77	-16.55	-4.23	-2.36
254	amyl acetate	-6.11	21.40	-18.80	-3.50	-2.45
255	ioamyl acetate	-6.47	20.96	-18.47	-3.98	-2.21
256	hexyl acetate	-6.35	23.64	-20.90	-3.61	-2.26
257	methyl propionae	-5.25	14.25	-12.55	-3.56	-2.97
258	ethyl propionate	-5.82	16.85	-14.60	-3.56	-2.80
259	propyl propionate	-6.63	19.16	-16.73	-4.20	-2.54
260	iopropyl propionate	-6.16	18.95	-16.48	-3.69	-2.22
261	amyl propionate	-6.38	23.69	-20.81	-3.51	-1.99
262	methyl butyrate	-5.70	16.52	-14.54	-3.71	-2.84
263	ethyl butyrate	-5.80	19.11	-16.73	-3.43	-2.50
264	propyl butyrate	-6.47	21.44	-18.75	-3.78	-2.28
265	methyl pentanoate	-6.15	18.78	-16.64	-4.01	-2.54
266	ethyl pentanoate	-6.02	21.40	-18.82	-3.45	-2.52
267	methyl hexanonate	-5.68	21.05	-18.70	-3.32	-2.48
268	ethyl heptanoate	-5.90	25.89	-22.67	-2.68	-2.30
269	methyl octanoate	-6.23	25.57	-22.65	-3.31	-2.05
270	methyl benzoate	-6.54	18.15	-16.84	-5.23	-4.28
271	methylamine	-5.24	7.03	-5.50	-3.70	-4.60
272	ethylamine	-5.34	9.60	-7.90	-3.64	-4.61
273	propylamine	-6.04	11.89	-9.98	-4.12	-4.50
274	butylamine	-5.61	14.16	-11.99	-3.44	-4.38
275	pentylamine	-5.81	16.43	-14.06	-3.44	-4.09
276	hexylamine	-6.18	18.68	-16.00	-3.49	-4.04
277	dimethylamine	-4.32	9.52	-8.10	-2.90	-4.28
278	diethylamine	-3.89	14.64	-12.23	-1.48	-4.06
279	dipropylamine	-5.08	19.26	-16.36	-2.18	-3.65
280	dibutylamine	-4.01	23.79	-20.64	-0.86	-3.31
281	trimethylamine	-5.73	11.68	-10.00	-4.05	-3.23
282	triethylamine	-2.87	18.58	-15.74	-0.04	-3.03
283	piperazine	-7.80	13.10	-13.13	-7.83	-7.40
284	N,N’-dimethylpiperazine	-8.69	17.43	-17.09	-8.35	-7.58
285	N-methylpiperazine	-8.19	15.25	-15.11	-8.05	-7.77
286	aniline	-9.22	13.86	-12.53	-7.89	-5.49
287	1,1-dimethyl-3-phenyl urea	-10.22	21.83	-20.90	-9.30	-11.87
288	N,N-dimethyl aniline	-4.470	18.00	-16.78	-3.25	-2.90
289	ethylenediamine	-11.57	10.34	-9.41	-10.64	-9.75
290	hydrazinehydrazine	-12.42	5.90	-4.96	-11.47	-9.30
291	2-methoxyethanamine	-8.15	12.57	-11.45	-7.03	-6.55
292	morpholine	-6.14	12.86	-12.93	-6.20	-7.17
293	N-methylmorpholine	-6.47	15.03	-14.83	-6.26	-6.34
294	N-methylpyrrolidine	-3.44	14.74	-13.49	-2.20	-3.97
295	N-methylpiperidine	-3.80	16.54	-15.18	-2.45	-3.89
296	pyrrolidine	-3.12	12.49	-11.42	-2.05	-5.47
297	piperidine	-3.67	14.36	-13.17	-2.49	-5.10
298	pyridine	-5.70	12.29	-11.11	-4.52	-4.69
299	2-methylpyridine	-6.06	14.70	-13.03	-4.39	-4.62
300	3-methylpyridine	-5.73	14.56	-13.07	-4.24	-4.77
301	4-methylpyridine	-6.68	14.57	-13.04	-5.16	-4.92
302	2-ethylpyridine	-5.09	16.95	-14.88	-3.03	-4.32
303	3-ethylpyridine	-5.67	16.83	-14.96	-3.80	-4.60
304	4-ethylpyridine	-6.04	16.83	-14.98	-4.20	-4.72
305	2,3-dimethylpyridine	-5.64	16.61	-14.95	-3.98	-4.81
306	2,4-dimethylpyridine	-7.00	16.97	-15.02	-5.05	-4.85
307	2,5-dimethylpyridine	-5.91	17.03	-15.09	-3.97	-4.70
308	2,6-dimethylpyridine	-6.31	17.11	-15.00	-4.20	-4.60
309	3,4-dimethylpyridine	-6.47	16.49	-14.83	-4.81	-5.21
310	3,5-dimethylpyridine	-5.63	16.87	-15.03	-3.79	-4.84
311	2-methylpyrazine	-5.46	14.03	-13.23	-4.67	-5.51
312	2-ethylpyrazine	-4.93	16.29	-15.04	-3.68	-5.45
313	2-iobutylpyrazine	-6.95	20.31	-18.73	-5.37	-5.05
314	2-ethyl-3-methoxypyrazine	-6.38	19.22	-18.03	-5.19	-4.39
315	2-iobutyl-3-methoxypyrazine	-7.82	23.25	-21.36	-5.93	-3.68
316	9-methyladenine	-15.43	17.37	-18.74	-16.80	-13.60
317	1-methylthymine	-12.83	17.31	-17.84	-13.36	-10.40
318	methylindole	-8.17	18.48	-17.13	-6.83	-5.91
319	methylimidazole	-9.11	12.68	-11.84	-8.26	-10.25
320	N-propyl guanidine	-14.84	15.92	-14.86	-13.79	-10.92
321	acetonitrile	-4.95	8.75	-6.70	-2.91	-3.89
322	propionitrile	-4.94	11.18	-8.95	-2.71	-3.85
323	butyronitrile	-5.06	13.44	-11.09	-2.71	-3.64
324	nitroethane	-5.09	11.24	-10.98	-4.83	-3.71
325	1-nitropropane	-5.57	13.55	-12.91	-4.94	-3.34
326	2-nitropropane	-5.10	13.40	-12.79	-4.48	-3.14
327	1-nitrobutane	-5.70	15.80	-15.00	-4.90	-3.08
328	nitrobenzene	-6.13	15.31	-15.63	-6.45	-4.12
329	2-nitrotoluene	-6.45	17.30	-17.12	-6.27	-3.59
330	3-nitrotoluene	-6.66	17.60	-17.53	-6.59	-3.45
331	N,N’-dimethyl formamide	-5.58	11.92	-11.02	-4.68	-4.90
332	N-methylformamide	-6.55	9.72	-8.87	-5.70	-10.00
333	acetamide	-9.72	9.72	-8.71	-8.70	-9.72
334	z-N-methylacetamide	-7.78	12.22	-10.95	-6.51	-10.00
335	propionamide	-9.29	12.00	-10.79	-8.08	-9.42
336	thioanisole	-3.73	16.97	-15.22	-1.98	-2.73
337	dimethyl sulfide	-3.09	10.50	-8.64	-1.23	-1.54
338	diethyl sulfide	-1.02	15.53	-12.92	1.58	-1.43
339	methyl ethyl sulfide	-2.43	13.04	-10.80	-0.19	-1.49
340	dipropyl sulfide	-2.12	20.15	-17.15	0.87	-1.27
341	dimethyl disulfide	-2.66	12.80	-10.89	-0.75	-1.83
342	diethyl disulfide	-1.29	17.82	-15.16	1.38	-1.63
343	trimethyl phosphate	-8.96	17.05	-16.31	-8.22	-8.70
344	triethyl phosphate	-8.83	24.77	-22.38	-6.43	-7.80
345	tripropyl phosphate	-9.60	31.69	-28.16	-6.06	-6.10
346	2,2-dichloroethenyl dimethyl phosphate	-7.96	22.01	-21.29	-7.24	-6.61
347	dimethyl 4-bromo-2,5-dichlorophenyl thiophosphate	-10.51	28.50	-27.93	-9.94	-5.70
348	dimethyl 2,4,5-trichlorophenyl thiophosphate	-4.37	28.97	-27.50	-2.89	-5.06
349	dimethyl 4-nitrophenyl thiophosphate	-9.79	27.12	-27.24	-9.91	-7.62
350	diethyl 2,4-dichlorophenyl thiophosphate	-4.91	32.47	-29.28	-1.72	-3.86
351	dimethyl 3-methyl-4-thiomethoxyphenyl thiophosphate	-6.88	31.24	-28.94	-4.58	-6.92
352	diethyl 4-nitrophenyl thiophophosnate	-9.16	30.51	-29.04	-7.68	-6.27
353	O-ethyl O’-4-bromo-2-chlorophenyl S-propyl phosphorothioate	-7.77	35.75	-32.49	-4.50	-4.09