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: | N3021 | |
|---|---|---|
| Name: | dodecane, 2-hydroxyethyl(dimethyl)isopropylammonium bis(trifluoromethylsulfonyl)imide | |
| Description: | dodecane [EtOHM2iPAm]+[(Tf)2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H26.C7H18NO.C2F6NO4S2/c1-3-5-7-9-11-12-10-8-6-4-2;1-7(2)8(3,4)5-6-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-12H2,1-2H3;7,9H,5-6H2,1-4H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.706 |
experimental value |
| 3.221009921899872 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.851943154730382 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |