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: | N1344 | |
|---|---|---|
| Name: | 2,2,4-trimethylpentane, 1-octyl-3-methylimidazolium nitrate | |
| Description: | 2,2,4-trimethylpentane [OMIm]+[NO3]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H23N2.C8H18.NO3/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-7(2)6-8(3,4)5;2-1(3)4/h10-12H,3-9H2,1-2H3;7H,6H2,1-5H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.890558849069735 |
experimental value |
| 1.390233871332548 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.000134981553492 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |