Toots, K. M.; Sild, S.; Leis, J.; Acree, W. E.; Maran, U. Exploring the influence of ionic liquid anion structure on gas-ionic liquid partition coefficients of organic solutes using machine learning. Langmuir, 2024, 40, 23714–23728
Compound
| ID: | N16 | |
|---|---|---|
| Name: | 4,5-dicyano-2-(trifluoromethyl)imidazolide | |
| Description: | [TDI]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C6F3N4/c7-6(8,9)5-12-3(1-10)4(2-11)13-5/q-1 |
Properties
logK_benzene-BMIm: Gas-ionic liquid partition coefficient of benzene in BMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.965 |
experimental value |
| 2.975708837261721 |
Eq14: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of benzene in BMIm+ ionic liquids (Eq14 model dataset) |
logK_cyclohexane-BMIm: Gas-ionic liquid partition coefficient of cyclohexane in BMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 1.991 |
experimental value |
| 1.993695399948848 |
Eq17: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of cyclohexane in BMIm+ ionic liquids (Eq17 model dataset) |
logK_methanol-BMIm: Gas-ionic liquid partition coefficient of methanol in BMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 3.056 |
experimental value |
| 3.04817616947428 |
Eq20: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of methanol in BMIm+ ionic liquids (Eq20 model dataset) |