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: | N431 | |
|---|---|---|
| Name: | cyclohexane, 1-butyl-3-methylimidazolium thiocyanate | |
| Description: | cyclohexane [MBIm]+[SCN]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2.C6H12.CHNS/c1-3-4-5-10-7-6-9(2)8-10;1-2-4-6-5-3-1;2-1-3/h6-8H,3-5H2,1-2H3;1-6H2;3H/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.217 |
experimental value |
| 1.675526131849999 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 1.364892888183337 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |