Toots, K. M.; Sild, S.; Leis, J.; Acree, W. E.; Maran, U. A multicomponent QSPR approach to describe and predict gas-ionic liquid distribution of organic solutes using machine learning. J. Mol. Liq. 2025, 436, 128184.
Compound
| ID: | N6031 | |
|---|---|---|
| Name: | 1-bromooctane, 2-methoxyethyl(dimethyl)ethylammonium tris(pentafluoroethyl)trifluorophosphate | |
| Description: | 1-bromooctane [MeoeM2EAm]+[FAP]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H17Br.C7H18NO.C6F18P/c1-2-3-4-5-6-7-8-9;1-5-8(2,3)6-7-9-4;7-1(8,9)4(16,17)25(22,23,24,5(18,19)2(10,11)12)6(20,21)3(13,14)15/h2-8H2,1H3;5-7H2,1-4H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 4.010177470790994 |
experimental value |
| 4.071605740768613 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.927420043813357 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |