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: | N3586 | |
|---|---|---|
| Name: | 2-methyl-2-propanol, 1-allyl-3-methylimidazolium dicyanamide | |
| Description: | 2-methyl-2-propanol [AllMIm]+[N(CN)2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H11N2.C4H10O.C2N3/c1-3-4-9-6-5-8(2)7-9;1-4(2,3)5;3-1-5-2-4/h3,5-7H,1,4H2,2H3;5H,1-3H3;/q+1;;-1 |
Properties
logK: Gas-ionic liquid partition coefficient
| Value | Source or prediction |
|---|---|
| 2.897 |
experimental value |
| 2.84370365523146 |
MLR: Multiple Linear Regression QSAR model for the gas-ionic liquid partition coefficient of organic solutes (MLR holdout predictions) |
| 2.970328319230084 |
RF: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solutes (RF holdout predictions) |