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: | N5561 | |
|---|---|---|
| Name: | 1,4-dimethylbenzene, n-butyl-n-methylpyrrolidinium tricyanomethanide | |
| Description: | 1,4-dimethylbenzene [BMPyrr]+[C(CN)3]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C8H10.C4N3/c1-3-4-7-10(2)8-5-6-9-10;1-7-3-5-8(2)6-4-7;5-1-4(2-6)3-7/h3-9H2,1-2H3;3-6H,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.681883194095093 |
experimental value |
| 3.50302347655299 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.612077023157817 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |