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: | N2281 | |
|---|---|---|
| Name: | tert-butyl ethyl ether, 1-dodecyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | tert-butyl ethyl ether [DoMIm]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C16H31N2.C6H14O.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-5-7-6(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h14-16H,3-13H2,1-2H3;5H2,1-4H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.383 |
experimental value |
| 2.179952091939658 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.241333754168 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |