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: | N4036 | |
|---|---|---|
| Name: | butanal, 1-butyl-3-methylimidazolium 4,5-dicyano-2-(trifluoromethyl)imidazolide | |
| Description: | butanal [BMIm]+[TDI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2.C6F3N4.C4H8O/c1-3-4-5-10-7-6-9(2)8-10;7-6(8,9)5-12-3(1-10)4(2-11)13-5;1-2-3-4-5/h6-8H,3-5H2,1-2H3;;4H,2-3H2,1H3/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.053 |
experimental value |
| 3.021064439699045 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.986754720349112 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |