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: | N3005 | |
|---|---|---|
| Name: | nonane, 1-butyl-3-methylimidazolium 4,5-dicyano-2-(trifluoromethyl)imidazolide | |
| Description: | nonane [BMIm]+[TDI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20.C8H15N2.C6F3N4/c1-3-5-7-9-8-6-4-2;1-3-4-5-10-7-6-9(2)8-10;7-6(8,9)5-12-3(1-10)4(2-11)13-5/h3-9H2,1-2H3;6-8H,3-5H2,1-2H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.698 |
experimental value |
| 2.37067019851302 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.669672384011665 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |