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: | N4471 | |
|---|---|---|
| Name: | nitromethane, 1-butyl-3-methylimidazolium bis(pentafluoroethylsulfonyl)imide | |
| Description: | nitromethane [BMIm]+[BETI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2.C4F10NO4S2.CH3NO2/c1-3-4-5-10-7-6-9(2)8-10;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;1-2(3)4/h6-8H,3-5H2,1-2H3;;1H3/q+1;-1; |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.215892354704156 |
experimental value |
| 3.361174908810425 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.433749754577468 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |