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: | N5616 | |
|---|---|---|
| Name: | methyl hexanoate, trimethyl(butyl)ammonium bis(trifluoromethylsulfonyl)imide | |
| Description: | methyl hexanoate [M3BAm]+[Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H18N.C7H14O2.C2F6NO4S2/c1-5-6-7-8(2,3)4;1-3-4-5-6-7(8)9-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H2,1-4H3;3-6H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.708 |
experimental value |
| 4.215137860281064 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.720323899301115 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |