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: | N3966 | |
|---|---|---|
| Name: | toluene, 1-hexyl-3-methylimidazolium thiocyanate | |
| Description: | toluene [MHIm]+[SCN]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H19N2.C7H8.CHNS/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-7-5-3-2-4-6-7;2-1-3/h8-10H,3-7H2,1-2H3;2-6H,1H3;3H/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.026997807531493 |
experimental value |
| 3.056612424718355 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.085715869219487 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |