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: | N5791 | |
|---|---|---|
| Name: | ethylbenzene, 1-hexadecyl-3-methylimidazolium tetrafluoroborate | |
| Description: | ethylbenzene [HexdMIm]+[BF4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C20H39N2.C8H10.BF4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;1-2-8-6-4-3-5-7-8;2-1(3,4)5/h18-20H,3-17H2,1-2H3;3-7H,2H2,1H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.81 |
experimental value |
| 3.603902767871641 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.61020413975693 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |