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: | N646 | |
|---|---|---|
| Name: | methylcyclohexane, choline bis(trifluoromethylsulfonyl)imide | |
| Description: | methylcyclohexane [EtOHM3Am]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H14.C5H14NO.C2F6NO4S2/c1-7-5-3-2-4-6-7;1-6(2,3)4-5-7;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,2-6H2,1H3;7H,4-5H2,1-3H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.408806978206906 |
experimental value |
| 2.007924674795826 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 1.407117087361555 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |