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: | N1591 | |
|---|---|---|
| Name: | 1-hexyne, 1-(methylethylether)-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-hexyne [MeoeMIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H13N2O.C6H10.C2F6NO4S2/c1-8-3-4-9(7-8)5-6-10-2;1-3-5-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,7H,5-6H2,1-2H3;1H,4-6H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.024594940202545 |
experimental value |
| 1.85799234884462 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.017637258037191 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |