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: | N81 | |
|---|---|---|
| Name: | 1-butene, 1-butyl-3-methylimidazolium hexafluorophosphate | |
| Description: | 1-butene [MBIm]+[PF6]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2.C4H8.F6P/c1-3-4-5-10-7-6-9(2)8-10;1-3-4-2;1-7(2,3,4,5)6/h6-8H,3-5H2,1-2H3;3H,1,4H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 0.39 |
experimental value |
| 0.9271901964919491 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 0.6213 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |