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: | N4003 | |
|---|---|---|
| Name: | 1,4-dimethylbenzene, 4-(3-hydroxypropyl)-4-methylmorpholinium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1,4-dimethylbenzene [PrOHMMorp]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H18NO2.C8H10.C2F6NO4S2/c1-9(3-2-6-10)4-7-11-8-5-9;1-7-3-5-8(2)6-4-7;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10H,2-8H2,1H3;3-6H,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.041964312339712 |
experimental value |
| 3.320921211136732 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.082769173737847 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |