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: | N2501 | |
|---|---|---|
| Name: | octane, 1-hexylquinuclidinium bis(trifluoromethylsulfonyl)imide | |
| Description: | octane [Quin6]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C13H26N.C8H18.C2F6NO4S2/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14;1-3-5-7-8-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13H,2-12H2,1H3;3-8H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.494 |
experimental value |
| 2.038249503177345 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.429607306652232 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |