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: | N2021 | |
|---|---|---|
| Name: | 1-hexyne, 1-cyclohexylmethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-hexyne [ChxMIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C11H19N2.C6H10.C2F6NO4S2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-3-5-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10-11H,2-6,9H2,1H3;1H,4-6H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.251 |
experimental value |
| 2.087655871011816 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.341197054899939 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |