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: | N3711 | |
|---|---|---|
| Name: | butanal, 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | butanal [MHIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H19N2.C4H8O.C2F6NO4S2/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-2-3-4-5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-10H,3-7H2,1-2H3;4H,2-3H2,1H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.942 |
experimental value |
| 2.917944217605721 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.925038528068334 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |