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: | N5541 | |
|---|---|---|
| Name: | 1,2-dimethylbenzene, n-hexylisoquinolinium thiocyanate | |
| Description: | 1,2-dimethylbenzene [HiQu]+[SCN]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H20N.C8H10.CHNS/c1-2-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13-16;1-7-5-3-4-6-8(7)2;2-1-3/h5-6,8-10,12-13H,2-4,7,11H2,1H3;3-6H,1-2H3;3H/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.66791420306874 |
experimental value |
| 3.397498628585887 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.697008512711355 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |