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: | N491 | |
|---|---|---|
| Name: | 3-methylpentane, n-propyl-n-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide | |
| Description: | 3-methylpentane [C3MPyrr]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H18N.C6H14.C2F6NO4S2/c1-3-6-9(2)7-4-5-8-9;1-4-6(3)5-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-8H2,1-2H3;6H,4-5H2,1-3H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.268249773603891 |
experimental value |
| 1.207156590441368 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 1.291598380345464 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |