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: | N5000 | |
|---|---|---|
| Name: | 2-pentanone, triethyl(octyl)ammonium bis(fluorosulfonyl)imide | |
| Description: | 2-pentanone [E3OAm]+[FSI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H32N.C5H10O.F2NO4S2/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-3-4-5(2)6;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 |
|---|---|
| 3.419027728298364 |
experimental value |
| 2.887739616120525 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 3.416819579280534 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |