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: | N5 | |
|---|---|---|
| Name: | tetrafluoroborate | |
| Description: | [BF4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/BF4/c2-1(3,4)5/q-1 |
Properties
logK_benzene-EMIm: Gas-ionic liquid partition coefficient of benzene in EMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.738 |
experimental value |
| 2.721047690095538 |
Eq13: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of benzene in EMIm+ ionic liquids (Eq13 model dataset) |
logK_benzene-BMIm: Gas-ionic liquid partition coefficient of benzene in BMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.615 |
experimental value |
| 2.741895539318143 |
Eq14: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of benzene in BMIm+ ionic liquids (Eq14 model dataset) |
logK_benzene-HMIm: Gas-ionic liquid partition coefficient of benzene in HMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.965 |
experimental value |
| 2.935427371224341 |
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 |
|---|---|
| 1.361 |
experimental value |
| 1.290427856888424 |
Eq16: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of cyclohexane in EMIm+ ionic liquids (Eq16 model dataset) |
logK_cyclohexane-BMIm: Gas-ionic liquid partition coefficient of cyclohexane in BMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 1.475 |
experimental value |
| 1.465509358166577 |
Eq17: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of cyclohexane in BMIm+ ionic liquids (Eq17 model dataset) |
logK_cyclohexane-HMIm: Gas-ionic liquid partition coefficient of cyclohexane in HMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 1.824 |
experimental value |
| 1.815799097813405 |
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 |
|---|---|
| 3.364 |
experimental value |
| 3.534001772040191 |
Eq19: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of methanol in EMIm+ ionic liquids (Eq19 model dataset) |
logK_methanol-BMIm: Gas-ionic liquid partition coefficient of methanol in BMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.749 |
experimental value |
| 2.748837642735613 |
Eq20: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of methanol in BMIm+ ionic liquids (Eq20 model dataset) |
logK_methanol-HMIm: Gas-ionic liquid partition coefficient of methanol in HMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.937 |
experimental value |
| 2.8940197895088 |
Eq21: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of methanol in HMIm+ ionic liquids (Eq21 model dataset) |