Table 1. log KOW Values Obtained by the Present Method at 20–21 °C.
| compound name and CAS-RN | amounta | log KOW (ref (14)) | log KOW ± SD (eq 4, this work) | volume ratio vO/vW | log(vol ratio) | log KOW (eq 5b) | literature log KOW (ref (9)) |
|---|---|---|---|---|---|---|---|
| dimethyl sulfoxide (DMSO), 67-68-5 | 200 μL | –1.98 ± 0.070 (n = 5) | 0.78 | –0.11 | –1.87 | –1.35 | |
| −2.03 (ref (1)) | |||||||
| acetamide, 60-35-5 | 117–131 mg | –1.48b ± 0.051 (n = 5) | 0.89 | –0.05 | –1.43 | –1.26 | |
| dimethylformamide (DMF), 68-12-2 | 200 μL | –1.10 ± 0.026 (n = 5) | 0.85 | –0.07 | –1.03 | –1.01 (ref (8)) | |
| −1.04 (ref (16)) | |||||||
| methanol, 67-56-1 | 200 μL | –0.76 ± 0.014 (n = 5) | 0.97 | –0.013 | –0.75 | –0.77 | |
| –0.72c ± 0.016 (n = 5) | 0.97 | −0.013 | −0.71c | ||||
| 1,4-dioxane, 123-91-1 | 200 μL | –0.27 ± 0.008 (n = 5) | 1.11 | 0.05 | –0.31 | –0.27 | |
| acetonitrile, 75-05-8 | 200 μL | –0.51 | –0.22 ± 0.006 (n = 5) | 1.14 | 0.06 | –0.28 | –0.34 |
| ethanol, 64-17-5 | 200 μL | –0.29 | –0.24 ± 0.018 (n = 5) | 1.21 | 0.08 | –0.32 | –0.31 |
| –0.22c ± 0.018 (n = 5) | 1.21 | 0.08 | −0.30c | ||||
| acetone, 67-64-1 | 200 μL | –0.23 | –0.22 ± 0.005 (n = 5) | 1.06 | 0.025 | –0.24 | –0.24 |
| acetic acid, 64-19-7 | 30 μL | –0.25d ± 0.034 (n = 5) | 1.12 | 0.05 | –0.30 | –0.17 | |
| (log D, pH ≈ 2.5) | −0.31 (ref 1) | ||||||
| 2-propanol, 67-63-0 | 200 μL | 0.11 | 0.12 ± 0.012 (n = 5) | 1.26 | 0.10 | 0.02 | 0.05 |
| 0.14c± 0.012 (n = 5) | 1.26 | 0.10 | 0.04c | ||||
| methyl acetate, 79-20-9 | 120 μL | 0.25 ± 0.027 (n = 5) | 1.15 | 0.06 | 0.19 | 0.18 | |
| 1-propanol, 71-23-8 | 200 μL | 0.42 ± 0.035 (n = 5) | 1.39 | 0.14 | 0.28 | 0.25 | |
| butanone, 78-93-3 | 150 μL | 0.44 ± 0.013 (n = 5) | 1.28 | 0.11 | 0.33 | 0.29 | |
| t-butanol, 75-65-0 | 200 μL | 0.36 | 0.43 ± 0.004 (n = 5) | 1.40 | 0.146 | 0.28 | 0.35 |
| 0.44c± 0.004 (n = 5) | 1.40 | 0.146 | 0.29c | ||||
| tetrahydrofuran, (THF), 109-99-9 | 200 μL | 0.43 | 0.57 ± 0.005 (n = 5) | 1.35 | 0.13 | 0.44 | 0.46 |
| pyridine, 110-86-1 | 200 μL | 0.57 ± 0.003 (n = 5), | 1.38 | 0.14 | 0.43 | 0.60 | |
| (log D, pH ≈ 7.5) | 0.65 | ||||||
| 2-butanol, 78-92-2 | 80 μL | 0.75 ± 0.016 (n = 5) | 1.25 | 0.10 | 0.65 | 0.61 | |
| ethyl acetate, 141-78-6 | 40 μL | 0.93 ± 0.018 (n = 5) | 1.12 | 0.049 | 0.88 | 0.73 | |
| 2-methylpropanol-1 (isobutanol), 78-83-1 | 50 μL | 0.96 ± 0.043 (n = 5) | 1.17 | 0.068 | 0.89 | 0.76 | |
| 1-butanol, 71-36-3 | 43 μL | 0.96 ± 0.145 (n = 5) | 1.19 | 0.074 | 0.89 | 0.88 |
a
Amounts of nonwater-miscible compounds were chosen so as to result in a nearly saturated solution in 500 μL H2O.
b
Corrected for NH2, see text.
c
Corrected for OH, see text.
d
Corrected for COOH, see text.