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: | N2776 | |
|---|---|---|
| Name: | 1-hexyne, 1-butyl-3-methylimidazolium octylsulfate | |
| Description: | 1-hexyne [MBIm]+[OtSO4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2.C8H18O4S.C6H10/c1-3-4-5-10-7-6-9(2)8-10;1-2-3-4-5-6-7-8-12-13(9,10)11;1-3-5-6-4-2/h6-8H,3-5H2,1-2H3;2-8H2,1H3,(H,9,10,11);1H,4-6H2,2H3/q+1;;/p-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.611 |
experimental value |
| 2.463952180793693 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.295061676125313 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |