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: | N1746 | |
|---|---|---|
| Name: | 1-pentyne, methyl(trioctyl)ammonium bis(trifluoromethylsulfonyl)imide | |
| Description: | 1-pentyne [MO3Am]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C25H54N.C5H8.C2F6NO4S2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-3-5-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-25H2,1-4H3;1H,4-5H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.12 |
experimental value |
| 2.119058160648869 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.003201606710377 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |