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: | N4441 | |
|---|---|---|
| Name: | methyl butanoate, n-butyl-n-methylpyrrolidinium bis(fluorosulfonyl)imide | |
| Description: | methyl butanoate [BMPyrr]+[FSI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C5H10O2.F2NO4S2/c1-3-4-7-10(2)8-5-6-9-10;1-3-4-5(6)7-2;1-8(4,5)3-9(2,6)7/h3-9H2,1-2H3;3-4H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.200240599237827 |
experimental value |
| 2.97172097089958 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.224840207357528 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |