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: | N426 | |
|---|---|---|
| Name: | heptane, 1-(3-hydroxypropyl)pyridinium bis(trifluoromethylsulfonyl)imide | |
| Description: | heptane [1-PrOHPy]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H12NO.C7H16.C2F6NO4S2/c10-8-4-7-9-5-2-1-3-6-9;1-3-5-7-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-3,5-6,10H,4,7-8H2;3-7H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 1.213 |
experimental value |
| 1.41362617735525 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 1.197474665287947 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |