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: | N101 | |
|---|---|---|
| Name: | hexane, 1-allyl-3-methylimidazolium dicyanamide | |
| Description: | hexane [AllMIm]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H11N2.C6H14.C2N3/c1-3-4-9-6-5-8(2)7-9;1-3-5-6-4-2;3-1-5-2-4/h3,5-7H,1,4H2,2H3;3-6H2,1-2H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 0.501 |
experimental value |
| 1.039301093088572 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 0.3931311004288008 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |