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: | N5465 | |
|---|---|---|
| Name: | propylbenzene, trimethyl(butyl)ammonium bis(trifluoromethylsulfonyl)imide | |
| Description: | propylbenzene [M3BAm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H12.C7H18N.C2F6NO4S2/c1-2-6-9-7-4-3-5-8-9;1-5-6-7-8(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5,7-8H,2,6H2,1H3;5-7H2,1-4H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.632 |
experimental value |
| 3.971615975027647 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.646445336519449 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |