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: | N6522 | |
|---|---|---|
| Name: | hexadecane, 1-octyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide | |
| Description: | hexadecane [MOIm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C16H34.C12H23N2.C2F6NO4S2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-16H2,1-2H3;10-12H,3-9H2,1-2H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 6.23 |
experimental value |
| 4.738920175433178 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 5.966850000000003 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |