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: | N3695 | |
|---|---|---|
| Name: | 1,4-dioxane, 1-ethyl-3-methylimidazolium methanesulfonate | |
| Description: | 1,4-dioxane [EMIm]+[MeSO3]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C6H11N2.C4H8O2.CH4O3S/c1-3-8-5-4-7(2)6-8;1-2-6-4-3-5-1;1-5(2,3)4/h4-6H,3H2,1-2H3;1-4H2;1H3,(H,2,3,4)/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.936231349842653 |
experimental value |
| 2.723534727703909 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.044965665478734 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |