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: | N3970 | |
|---|---|---|
| Name: | 1,3-dimethylbenzene, 1-ethyl-3-methylimidazolium thiocyanate | |
| Description: | 1,3-dimethylbenzene [MEIm]+[SCN]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H10.C6H11N2.CHNS/c1-7-4-3-5-8(2)6-7;1-3-8-5-4-7(2)6-8;2-1-3/h3-6H,1-2H3;4-6H,3H2,1-2H3;3H/q;+1;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.029 |
experimental value |
| 3.172033285572001 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.011595071082291 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |