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: | N4746 | |
|---|---|---|
| Name: | 3-pentanone, 1-tert-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | 3-pentanone [tert-BMIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2.C5H10O.C2F6NO4S2/c1-8(2,3)10-6-5-9(4)7-10;1-3-5(6)4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,1-4H3;3-4H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.325 |
experimental value |
| 2.753390242641639 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.275233260484059 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |