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: | N4756 | |
|---|---|---|
| Name: | 1,4-dioxane, 1-hexylquinuclidinium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1,4-dioxane [Quin6]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C13H26N.C4H8O2.C2F6NO4S2/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14;1-2-6-4-3-5-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13H,2-12H2,1H3;1-4H2;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.333 |
experimental value |
| 3.214029053062187 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.421389286977855 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |