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: | N4601 | |
|---|---|---|
| Name: | methyl butanoate, triethyl(octyl)ammonium bis(fluorosulfonyl)imide | |
| Description: | methyl butanoate [E3OAm]+[FSI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H32N.C5H10O2.F2NO4S2/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-3-4-5(6)7-2;1-8(4,5)3-9(2,6)7/h5-14H2,1-4H3;3-4H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.274227285387139 |
experimental value |
| 3.069873114482129 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.278338482844159 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |