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: | N5576 | |
|---|---|---|
| Name: | tetradecane, 1-butyl-3-methylimidazolium bis(pentafluoroethylsulfonyl)imide | |
| Description: | tetradecane [BMIm]+[BETI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H30.C8H15N2.C4F10NO4S2/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-3-4-5-10-7-6-9(2)8-10;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h3-14H2,1-2H3;6-8H,3-5H2,1-2H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.687913305464658 |
experimental value |
| 4.087896940696319 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.699171481933361 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |