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: | N76 | |
|---|---|---|
| Name: | methylcyclohexane, 1-(3-cyanopropyl)-1-methylpyrroldinium thiocyanate | |
| Description: | methylcyclohexane [PrCNMPyrr]+[SCN]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H17N2.C7H14.CHNS/c1-11(7-3-2-6-10)8-4-5-9-11;1-7-5-3-2-4-6-7;2-1-3/h2-5,7-9H2,1H3;7H,2-6H2,1H3;3H/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 0.3626296002801389 |
experimental value |
| 1.942250492563355 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 0.9312587623420167 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |