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: | N5468 | |
|---|---|---|
| Name: | alpha-methylstyrene, choline bis(trifluoromethylsulfonyl)imide | |
| Description: | alpha-methylstyrene [EtOHM3Am]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H10.C5H14NO.C2F6NO4S2/c1-8(2)9-6-4-3-5-7-9;1-6(2,3)4-5-7;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-7H,1H2,2H3;7H,4-5H2,1-3H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.633209153818426 |
experimental value |
| 3.739710120864285 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.69550288672361 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |