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: | N161 | |
|---|---|---|
| Name: | methylcyclohexane, 1-(2-hydroxyethyl)-3-methylimidazolium hexafluorophosphate | |
| Description: | methylcyclohexane [EtOHMIM]+[PF6]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H14.C6H11N2O.F6P/c1-7-5-3-2-4-6-7;1-7-2-3-8(6-7)4-5-9;1-7(2,3,4,5)6/h7H,2-6H2,1H3;2-3,6,9H,4-5H2,1H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 0.723 |
experimental value |
| 1.69325443878824 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 1.059147539755334 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |