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: | N5649 | |
|---|---|---|
| Name: | tert-butylbenzene, 1,2-dimethyl-3-ethylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | tert-butylbenzene [M2EIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H14.C7H13N2.C2F6NO4S2/c1-10(2,3)9-7-5-4-6-8-9;1-4-9-6-5-8(3)7(9)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-8H,1-3H3;5-6H,4H2,1-3H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.727 |
experimental value |
| 3.852398467325752 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.702117678855173 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |