Table 1.

The logP and pK_a values of each of the investigated compounds, as reported in the literature, as well as the corresponding logD values and the determined logk_w values.

No.	Model Compound	logP	pKa1	pKa2	logDpH				logkw-pH
					7.0	8.0	9.0	10.0	7.0	8.0	9.0	10.0
1	2-Methylaniline	1.40	4.45		1.40	1.40	1.40	1.40	1.47	1.44	1.45	1.49
2	4-Methylaniline	1.41	5.08		1.40	1.41	1.41	1.41	1.50	1.53	1.54	1.58
3	N, N-Diethylaniline	3.31	6.57		3.17	3.29	3.31	3.31	3.20	3.44	3.47	3.54
4	4-Methylpyridine	1.33	5.99		1.29	1.33	1.33	1.33	1.40	1.41	1.44	1.46
5	4-Fluoroaniline	1.15	4.65		1.15	1.15	1.15	1.15	1.13	1.12	1.14	1.18
6	2,6-Dimethylpyridine	1.68	6.65		1.52	1.66	1.68	1.68	1.68	1.76	1.78	1.81
7	2,4,6-Trimethylpyridine	2.01	7.43		1.44	1.91	2.00	2.01	2.06	2.23	2.30	2.34
8	N, N-Dimethylaniline	2.31	5.07		2.30	2.31	2.31	2.31	2.18	2.37	2.39	2.44
9	Benzylamine	1.09	9.35		−1.26	−0.28	0.58	1.00	0.36	0.49	1.05	1.42
10	4-Ethoxyaniline	1.24	5.25		1.23	1.24	1.24	1.24	1.45	1.49	1.50	1.60
11	2-Methoxyaniline	0.95	4.53		0.95	0.95	0.95	0.95	1.38	1.41	1.42	1.49
12	4-Methoxyaniline	0.80	5.36		0.79	0.80	0.80	0.80	1.05	0.99	1.07	1.11
13	1,4-Benzenediamine	−0.30	6.31	2.97	−0.38	−0.31	−0.30	−0.30	−0.39	−0.35	−0.17	−0.04
14	Pyridine	0.78	6.62		0.63	0.76	0.78	0.78	0.70	0.92	1.01	1.05
15	N, N-Dimethylbenzylamine	1.98	8.80		0.17	1.12	1.77	1.95	0.97	1.61	2.13	2.44
16	2-Amino-4-methylpyridine	0.89	7.38		0.36	0.80	0.88	0.89	1.00	1.16	1.28	1.32
17	4-Isopropylaniline	2.23	4.85		2.23	2.23	2.23	2.23	2.42	2.57	2.59	2.65
18	2,4-Dimethylpyridine	1.65	6.58		1.51	1.63	1.65	1.65	1.76	1.85	1.88	1.96
19	2,4-Dimethylaniline	1.68	4.70		1.68	1.68	1.68	1.68	1.92	1.98	2.00	2.04
20	2-Amino-6-methylpyridine	1.08	6.95		0.53	0.98	1.07	1.08	0.99	1.13	1.19	1.27
21	Aniline	0.90	4.60		0.90	0.90	0.90	0.90	0.96	0.95	0.97	1.02
22	4-Phenylpyridine	2.59	5.45		2.58	2.59	2.59	2.59	2.66	2.81	2.84	2.80
23	2-Picoline	1.09	5.94		1.05	1.09	1.09	1.09	1.31	1.32	1.34	1.36
No.	Verification Compounds
24	4-Bromoaniline	2.05	3.89		1.74	1.74	1.74	1.74	1.91	1.98	1.99	1.99
25	2-Ethylaniline	1.74	4.37		1.63	1.67	1.67	1.67	1.87	1.94	1.95	1.95
26	2-Ethylpyridine	1.67	5.97		2.05	2.05	2.05	2.05	1.74	1.79	1.80	1.90
27	Dibenzylamine	3.03	8.76		1.26	2.20	2.83	3.01	2.42	2.99	3.28	4.54
No.	Sample Compounds
28	1,2-diaminobenzene	NA							0.50	0.49	0.29	0.60
29	1,3-diaminobenzene	NA							0.17	0.07	−0.16	0.21
30	2-Methyl-4-nitroaniline	NA							1.76	1.79	1.46	1.84
31	2,4-Dinitroaniline	NA							1.80	1.86	1.78	1.92
32	2-Chloro-4-nitroaniline	NA							2.07	2.13	2.14	2.18
33	2-Chloro-4,6-dinitroaniline	NA							2.19	2.25	2.26	2.30
34	1,1’-Carbonyldiimidazole	NA							−0.39	−0.38	−0.27	−0.15
35	Etiracetam	NA							0.80	0.66	0.82	0.88
36	2-Amino-4-methyl-6-methoxy-s-triazine	NA							1.36	1.36	1.38	1.43
37	Citrazinic acid	NA							1.18	1.18	1.20	1.30
38	2-Amino-1,3,5-triazine	NA							1.36	1.36	1.38	1.43
39	4-Iodoaniline	NA							2.22	2.28	2.29	2.28
40	Imidazole	NA							−0.53	−0.39	−0.34	−0.16
41	4-Methylimidazole	NA							−0.08	0.19	0.32	0.39
42	3,3’-Sulfonyldianiline	NA							1.78	1.83	1.83	1.47

The literature logP and pK_a values were obtained from the database module of ACD/Labs software; The logD values were calculated with logP, pK_a, and pH using Equation (S3). NA: no logP value obtained from the literature.