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: | N3732 | |
|---|---|---|
| Name: | 1-heptyne, 1-hexadecyl-3-methylimidazolium tetrafluoroborate | |
| Description: | 1-heptyne [HexdMIm]+[BF4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C20H39N2.C7H12.BF4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;1-3-5-7-6-4-2;2-1(3,4)5/h18-20H,3-17H2,1-2H3;1H,4-7H2,2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.947 |
experimental value |
| 2.538520063562907 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 2.907768096971214 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |