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: | N5046 | |
|---|---|---|
| Name: | 1,4-dioxane, 2-hydroxyethyl(dimethyl)isopropylammonium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1,4-dioxane [EtOHM2iPAm]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H18NO.C4H8O2.C2F6NO4S2/c1-7(2)8(3,4)5-6-9;1-2-6-4-3-5-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7,9H,5-6H2,1-4H3;1-4H2;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.434 |
experimental value |
| 3.027051419160403 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.495007835529539 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |