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: | N3 | |
|---|---|---|
| Name: | tetracyanoborate | |
| Description: | [B(CN)4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C4BN4/c6-1-5(2-7,3-8)4-9/q-1 |
Properties
logK_benzene-EMIm: Gas-ionic liquid partition coefficient of benzene in EMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.899 |
experimental value |
| 2.867050041060201 |
Eq13: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of benzene in EMIm+ ionic liquids (Eq13 model dataset) |
logK_benzene-HMIm: Gas-ionic liquid partition coefficient of benzene in HMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.977 |
experimental value |
| 2.972693369564539 |
Eq15: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of benzene in HMIm+ ionic liquids (Eq15 model dataset) |
logK_cyclohexane-EMIm: Gas-ionic liquid partition coefficient of cyclohexane in EMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 1.719 |
experimental value |
| 1.864824394315271 |
Eq16: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of cyclohexane in EMIm+ ionic liquids (Eq16 model dataset) |
logK_cyclohexane-HMIm: Gas-ionic liquid partition coefficient of cyclohexane in HMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 1.953 |
experimental value |
| 1.955421646372474 |
Eq18: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of cyclohexane in HMIm+ ionic liquids (Eq18 model dataset) |
logK_methanol-EMIm: Gas-ionic liquid partition coefficient of methanol in EMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.791 |
experimental value |
| 2.803737698980064 |
Eq19: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of methanol in EMIm+ ionic liquids (Eq19 model dataset) |
logK_methanol-HMIm: Gas-ionic liquid partition coefficient of methanol in HMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.728 |
experimental value |
| 2.780164277925329 |
Eq21: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of methanol in HMIm+ ionic liquids (Eq21 model dataset) |