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: | N552 | |
|---|---|---|
| Name: | 2,2-dimethylbutane, 1-butyl-3-methylimidazolium 4,5-dicyano-2-(trifluoromethyl)imidazolide | |
| Description: | 2,2-dimethylbutane [BMIm]+[TDI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2.C6F3N4.C6H14/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;1-5-6(2,3)4/h6-8H,3-5H2,1-2H3;;5H2,1-4H3/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.335 |
experimental value |
| 1.275342943218801 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 1.302974959859189 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |