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: | N6391 | |
|---|---|---|
| Name: | benzonitrile, n-butyl-n-methylpyrrolidinium tricyanomethanide | |
| Description: | benzonitrile [BMPyrr]+[C(CN)3]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C7H5N.C4N3/c1-3-4-7-10(2)8-5-6-9-10;8-6-7-4-2-1-3-5-7;5-1-4(2-6)3-7/h3-9H2,1-2H3;1-5H;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 5.134122058959628 |
experimental value |
| 5.548536788342857 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 5.013241141413754 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |