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: | N6361 | |
|---|---|---|
| Name: | benzonitrile, 1-(2-methoxyethyl)-1-methylpiperidinium tris(pentafluoroethyl)trifluorophosphate | |
| Description: | benzonitrile [MeoeMPip]+[FAP]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20NO.C7H5N.C6F18P/c1-3-11-9-10(2)7-5-4-6-8-10;8-6-7-4-2-1-3-5-7;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/h3-9H2,1-2H3;1-5H;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 4.990204595617421 |
experimental value |
| 5.660071296734708 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 4.984415066793598 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |