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: | N5993 | |
|---|---|---|
| Name: | butylbenzene, trimethyl(butyl)ammonium bis(trifluoromethylsulfonyl)imide | |
| Description: | butylbenzene [M3BAm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H14.C7H18N.C2F6NO4S2/c1-2-3-7-10-8-5-4-6-9-10;1-5-6-7-8(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6,8-9H,2-3,7H2,1H3;5-7H2,1-4H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.961 |
experimental value |
| 4.557635164292833 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.961495344883819 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |