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: | N5401 | |
|---|---|---|
| Name: | tridecane, 1-benzyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide | |
| Description: | tridecane [BzMPyrr]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C13H28.C12H18N.C2F6NO4S2/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-13(9-5-6-10-13)11-12-7-3-2-4-8-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-13H2,1-2H3;2-4,7-8H,5-6,9-11H2,1H3;/q;+1;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.601 |
experimental value |
| 3.694699353990154 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.524122053858342 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |