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: | N1931 | |
|---|---|---|
| Name: | triethylamine, n-cyclohexylmethylpyridinium bis(trifluoromethylsulfonyl)imide | |
| Description: | triethylamine [ChxPyr]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H18N.C6H15N.C2F6NO4S2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-4-7(5-2)6-3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2,5-6,9-10,12H,1,3-4,7-8,11H2;4-6H2,1-3H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.216 |
experimental value |
| 2.687186249306315 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.214038185667535 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |