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: | N4676 | |
|---|---|---|
| Name: | nitromethane, 1-octylquinuclidinium bis(trifluoromethylsulfonyl)imide | |
| Description: | nitromethane [Quin8]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H30N.C2F6NO4S2.CH3NO2/c1-2-3-4-5-6-7-11-16-12-8-15(9-13-16)10-14-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-2(3)4/h15H,2-14H2,1H3;;1H3/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.301 |
experimental value |
| 3.405192469564569 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.329655215619633 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |