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: | N5086 | |
|---|---|---|
| Name: | 1,3-dimethylbenzene, n-butyl-n-methylpyrrolidinium triflate | |
| Description: | 1,3-dimethylbenzene [BMPyrr]+[Trif]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20N.C8H10.CHF3O3S/c1-3-4-7-10(2)8-5-6-9-10;1-7-4-3-5-8(2)6-7;2-1(3,4)8(5,6)7/h3-9H2,1-2H3;3-6H,1-2H3;(H,5,6,7)/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 3.453427266859734 |
experimental value |
| 3.506298745678764 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 3.434435891664616 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |