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: | N2096 | |
|---|---|---|
| Name: | heptane, 1-ethyl-3-methylimidazolium octylsulfate | |
| Description: | heptane [MEIm]+[OtSO4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H18O4S.C7H16.C6H11N2/c1-2-3-4-5-6-7-8-12-13(9,10)11;1-3-5-7-6-4-2;1-3-8-5-4-7(2)6-8/h2-8H2,1H3,(H,9,10,11);3-7H2,1-2H3;4-6H,3H2,1-2H3/q;;+1/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.293 |
experimental value |
| 1.870783620696173 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 1.753025117996784 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |