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: | N3076 | |
|---|---|---|
| Name: | ethanol, 4-cyano-1-butylpyridinium bis(trifluoromethylsulfonyl)imide | |
| Description: | ethanol [4-CNBPy]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H13N2.C2F6NO4S2.C2H6O/c1-2-3-6-12-7-4-10(9-11)5-8-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2-3/h4-5,7-8H,2-3,6H2,1H3;;3H,2H2,1H3/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.723 |
experimental value |
| 2.825954910151491 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.814677010935423 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |