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: | N6001 | |
|---|---|---|
| Name: | 1-nitropropane, triethyl(octyl)ammonium bis(fluorosulfonyl)imide | |
| Description: | 1-nitropropane [E3OAm]+[FSI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H32N.C3H7NO2.F2NO4S2/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-2-3-4(5)6;1-8(4,5)3-9(2,6)7/h5-14H2,1-4H3;2-3H2,1H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.970588642127314 |
experimental value |
| 4.163163563208473 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.886661817706698 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |