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: | N4376 | |
|---|---|---|
| Name: | water, 1-cyclohexylmethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | water [ChxMIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C11H19N2.C2F6NO4S2.H2O/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h7-8,10-11H,2-6,9H2,1H3;;1H2/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.179 |
experimental value |
| 2.688432802583564 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.597312792042927 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |