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: | N6517 | |
|---|---|---|
| Name: | 1,3-propanediol, 1-butyl-3-methylimidazolium hexafluorophosphate | |
| Description: | 1,3-propanediol [MBIm]+[PF6]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2.C3H8O2.F6P/c1-3-4-5-10-7-6-9(2)8-10;4-2-1-3-5;1-7(2,3,4,5)6/h6-8H,3-5H2,1-2H3;4-5H,1-3H2;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 5.781 |
experimental value |
| 4.293138194905307 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR training predictions) |
| 4.819581362497237 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF training predictions) |