Table 11.

Atom group Contributions for LogS Calculations.

Nr	Atom Type	Neighbours	Contribution	Occurrences	Molecules
1	Const		0.44	1492	1492
2	C sp3	H3C	−0.31	1571	806
3	C sp3	H3N	−0.87	173	113
4	C sp3	H3N(+)	−0.03	2	2
5	C sp3	H3O	−0.32	157	110
6	C sp3	H3S	−0.15	12	10
7	C sp3	H2C2	−0.32	2091	604
8	C sp3	H2CN	−0.85	278	144
9	C sp3	H2CN(+)	−0.68	6	5
10	C sp3	H2CO	−0.29	328	248
11	C sp3	H2CS	−0.10	43	30
12	C sp3	H2CP	−5.15	1	1
13	C sp3	H2CF	−0.83	1	1
14	C sp3	H2CCl	−0.62	41	34
15	C sp3	H2CBr	−1.29	18	16
16	C sp3	H2CJ	−1.75	5	5
17	C sp3	H2N2	−1.58	2	2
18	C sp3	H2NO	−0.99	9	9
19	C sp3	H2NS	−1.11	2	2
20	C sp3	H2O2	−0.67	6	6
21	C sp3	H2S2	−0.47	5	5
22	C sp3	H2SCl	−1.06	1	1
23	C sp3	HC3	−0.26	531	270
24	C sp3	HC2N	−0.81	72	60
25	C sp3	HC2N(+)	−0.71	23	22
26	C sp3	HC2O	−0.38	321	174
27	C sp3	HC2S	−0.46	8	6
28	C sp3	HC2F	−1.85	1	1
29	C sp3	HC2Cl	−0.89	28	16
30	C sp3	HC2Br	−1.02	4	4
31	C sp3	HC2J	−1.90	1	1
32	C sp3	HCO2	−0.69	28	17
33	C sp3	HCOBr	−4.65	1	1
34	C sp3	HCCl2	−1.24	13	12
35	C sp3	HCClBr	−1.05	1	1
36	C sp3	HOF2	−0.36	1	1
37	C sp3	C4	−0.17	234	162
38	C sp3	C3N	−0.64	16	16
39	C sp3	C3O	−0.15	91	82
40	C sp3	C3S	0.18	2	2
41	C sp3	C3F	−0.52	10	10
42	C sp3	C3Cl	−0.42	34	12
43	C sp3	C3Br	−0.69	1	1
44	C sp3	C2O2	−1.35	8	8
45	C sp3	C2Cl2	−2.25	11	10
46	C sp3	CF3	−1.09	24	24
47	C sp3	CF2Cl	−1.78	3	2
48	C sp3	CFCl2	−1.70	1	1
49	C sp3	CCl3	−2.12	12	11
50	C sp3	CCl2Br	0.00	1	1
51	C sp2	H2=C	−0.53	74	63
52	C sp2	HC=C	−0.27	338	204
53	C sp2	HC=N	−2.17	9	9
54	C sp2	HC=O	0.24	22	22
55	C sp2	H=CN	−0.54	23	21
56	C sp2	H=CO	−0.13	8	7
57	C sp2	H=CS	−0.32	9	6
58	C sp2	H=CCl	−1.00	6	5
59	C sp2	H=CBr	−0.88	2	1
60	C sp2	H=CJ	−1.83	2	1
61	C sp2	HN=N	−1.95	19	12
62	C sp2	HN=O	−0.19	2	2
63	C sp2	H=NO	−0.65	1	1
64	C sp2	HO=O	−0.22	7	7
65	C sp2	H=NS	−0.25	1	1
66	C sp2	C2=C	−0.26	153	128
67	C sp2	C2=N	−0.84	11	10
68	C sp2	C2=O	0.01	188	132
69	C sp2	C=CN	−1.05	25	22
70	C sp2	C=CO	−0.35	44	32
71	C sp2	C=CS	−0.14	5	5
72	C sp2	C=CF	−0.62	2	2
73	C sp2	C=CCl	−0.91	45	25
74	C sp2	C=CBr	−0.45	3	3
75	C sp2	CN=N	−1.67	9	8
76	C sp2	CN=O	−0.33	261	201
77	C sp2	C=NO	−1.87	5	5
78	C sp2	=CNO(+)	−1.68	2	2
79	C sp2	C=NS	−0.34	2	2
80	C sp2	CO=O	−0.06	306	266
81	C sp2	CO=O(−)	0.50	23	23
82	C sp2	C=OS	2.17	1	1
83	C sp2	=CCl2	−1.66	14	11
84	C sp2	=CBr2	−3.04	1	1
85	C sp2	N2=O	−1.46	98	95
86	C sp2	N2=S	−1.93	10	10
87	C sp2	NO=O	−0.55	48	45
88	C sp2	N=OS	−0.83	7	7
89	C sp2	=NS2	−1.09	1	1
90	C aromatic	H:C2	−0.30	4203	812
91	C aromatic	H:C:N	0.51	91	60
92	C aromatic	H:N2	0.37	7	7
93	C aromatic	:C3	−0.36	281	87
94	C aromatic	C:C2	−0.39	927	556
95	C aromatic	C:C:N	0.65	27	23
96	C aromatic	:C2N	−0.74	270	216
97	C aromatic	:C2N(+)	−0.72	68	50
98	C aromatic	:C2:N	−0.31	29	22
99	C aromatic	:C2O	−0.25	376	252
100	C aromatic	:C2S	−0.23	42	26
101	C aromatic	:C2F	−0.61	36	19
102	C aromatic	:C2Cl	−1.10	570	215
103	C aromatic	:C2Br	−1.53	38	24
104	C aromatic	:C2J	−1.47	21	16
105	C aromatic	:CN:N	−0.91	34	24
106	C aromatic	C:N2	0.10	2	2
107	C aromatic	:C:NO	0.13	12	12
108	C aromatic	:C:NCl	−0.87	5	5
109	C aromatic	N:N2	−0.94	24	15
110	C aromatic	:N2Cl	−0.54	7	7
111	C sp	H#C	−0.21	17	16
112	C sp	C#C	−0.55	19	17
113	C sp	C#N	−0.19	26	24
114	C sp	=N=S	−2.99	1	1
115	N sp3	H2C	0.93	12	9
116	N sp3	H2C(pi)	0.60	111	99
117	N sp3	H2N	0.61	4	4
118	N sp3	HC2	2.25	20	17
119	N sp3	HC2(pi)	1.29	75	66
120	N sp3	HC2(2pi)	0.74	211	158
121	N sp3	HCN	0.76	2	2
122	N sp3	HCN(pi)	0.34	7	6
123	N sp3	HCN(2pi)	−0.41	3	3
124	N sp3	C3	3.15	64	57
125	N sp3	C3(pi)	2.20	66	60
126	N sp3	C3(2pi)	1.62	80	75
127	N sp3	C3(3pi)	1.30	7	7
128	N sp3	C2N	1.44	1	1
129	N sp3	C2N(pi)	2.80	4	4
130	N sp3	C2N(2pi)	1.30	17	13
131	N sp3	C2N(3pi)	0.72	6	6
132	N sp2	C=C	1.49	35	32
133	N sp2	C=N	−0.22	3	2
134	N sp2	=CN	1.83	15	13
135	N sp2	=CO	1.52	7	7
136	N sp2	=CS	−0.37	2	1
137	N sp2	N=N	2.08	1	1
138	N sp2	N=O	−0.54	4	4
139	N(+) sp3	H3C	0.50	21	21
140	N(+) sp3	H2C2	0.29	1	1
141	N(+) sp3	HC3	1.97	1	1
142	N(+) sp2	CO=O(−)	−0.15	75	57
143	N(+) sp2	O2=O(−)	−0.54	5	2
144	N aromatic	:C2	−0.58	138	89
145	N aromatic	:C:N	0.11	2	1
146	O	HC	0.60	377	217
147	O	HC(pi)	0.34	306	240
148	O	HN(pi)	1.00	1	1
149	O	C2	0.69	106	63
150	O	C2(pi)	0.24	320	249
151	O	C2(2pi)	−0.25	76	72
152	O	CN(+)(pi)	−0.21	5	2
153	O	CN(2pi)	−0.30	6	6
154	O	CP	−0.07	78	36
155	O	CP(pi)	−1.23	25	20
156	P4	CO2=S	5.44	1	1
157	P4	O3=O	2.79	7	7
158	P4	O3=S	0.45	16	15
159	P4	O2=OS	0.67	2	2
160	P4	O2S=S	−1.43	14	13
161	S2	HC	−0.54	3	3
162	S2	HC(pi)	−0.84	2	2
163	S2	C2	−0.53	14	14
164	S2	C2(pi)	−1.03	12	12
165	S2	C2(2pi)	−1.02	25	25
166	S2	CP	0.21	16	15
167	S2	CS	−0.84	5	3
168	S2	N2(2pi)	0.00	1	1
169	S4	C2=O	0.91	3	3
170	S4	C2=O2	0.09	6	6
171	S4	C=OS	1.38	1	1
172	H	H Acceptor	−0.48	85	68
173	Alkane	No of C atoms	−0.33	282	39
174	Unsaturated HC	No of C atoms	−0.10	1350	121
175	X(CH2)n	No of CH2 groups	−0.12	1220	426
A	Based on		0.00		1492
B	Goodness of fit	R2	0.9051		1441
C	Deviation	Average	0.52		1441
D	Deviation	Standard	0.67		1441
E	K-fold cv	K	10.00		1419
F	Goodness of fit	Q2	0.8838		1419
G	Deviation	Average (cv)	0.57		1419
H	Deviation	Standard (cv)	0.74		1419