表2.
待测化合物的log D7.0实验预测值
| No. | Compound | log D7.0 | Error(d) | |
|---|---|---|---|---|
| ACD/Labs(a) | Predicted in this work | |||
| W22 | 1, 3,5-benzenetriol | 0 | 0.04(b) | 0.04 |
| W23 | 2-amino-5-nitrophenol | 1.13 | 0.90(b) | -0.23 |
| W24 | 1,4-benzenediol | 0.62 | 0.17(b) | -0.45 |
| W25 | 2-amino-4-nitrophenol | 0.66 | 0.84(b) | 0.18 |
| W26 | 5-nitroisophthalic acid | -2.80 | -0.46(b) | 2.34 |
| W28 | 2-aminophenol | 0.49 | 0.30(b) | -0.19 |
| W29 | 4-hydroxyphenethyl alcohol | 0.85 | 0.88(b) | 0.03 |
| W30 | 3-aminophenol | 0.61 | -0.18(b) | -0.79 |
| W31 | ethyl gallate | 1.22 | 0.79(b) | -0.43 |
| W32 | 2-amino-4-tert-butylphenol | 2.27 | 2.46(b) | 0.19 |
| S1 | benzenesulfonic acid | -4.05 | -2.16(b) | 1.89 |
| S3 | 4-chlorobenzenesulfonic acid | -3.34 | -1.08(b) | 2.26 |
| S4 | 4-methylbenzenesulfonic acid | -2.57 | -1.34(b) | 1.23 |
| S5 | 5-amino-2-nanphthalenesulfonic acid | -3.91 | -1.81(b) | 2.10 |
| S7 | 1-naphthalenesulfonic acid | -2.87 | -0.74(b) | 2.13 |
| S8 | 2-naphthalenesulfonic acid | -2.87 | -0.75(b) | 2.12 |
| S9 | 2,4-dimethylbenzenesulfonic acid | -2.18 | -1.09(b) | 1.09 |
| S11 | 3,5-dichloro-2-hydroxybenzenesulfonic acid | -3.15 | -0.33(b) | 2.82 |
| S12 | 3,5-dicarbomethoxybenzenesulfonic acid | -3.23 | -1.53(b) | 1.70 |
| W21 | 1,4-benzenedicarboxylic acid | -2.13 | -4.28(c) | -2.15 |
| W27 | 4-aminobenzoic acid | -1.41 | -2.79(c) | 1.38 |
| W33 | 3,5-dihydroxybenzoic acid | -2.10 | -2.39(c) | -0.29 |
| S2 | 1,5-naphthalenedisulfonic acid | -6.60 | -4.69(c) | 1.91 |
| S6 | 2-amino-1,4-benzenedisulfonic acid | -7.73 | -5.55(c) | 2.18 |
| S10 | 4-sulfobenzoic acid | -5.54 | -4.70(c) | 0.84 |
| S13 | 4-hydroxybenzenesulfonic acid | -5.14 | -2.70(c) | 2.44 |
| S14 | 3-sulfobenzoic acid | -5.36 | -4.36(c) | 1.00 |
(a) calculated using ACD/Labs software V11.02 (© 1994-2021 ACD/Labs); (b)predicted by model (5) using IS-RPLC method; (c) predicted by model (6) using IP-RPLC method; (d) log D7.0 predicted in this work-log D7.0 calculated using ACD/Labs.