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: | N15 | |
|---|---|---|
| Name: | thiocyanate | |
| Description: | [SCN]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/CHNS/c2-1-3/h3H/p-1 |
Properties
logK_benzene-EMIm: Gas-ionic liquid partition coefficient of benzene in EMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.49 |
experimental value |
| 2.506956136385996 |
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 |
|---|---|
| 2.696 |
experimental value |
| 2.664947448457635 |
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 |
|---|---|
| 2.669570391347263 |
experimental value |
| 2.65405170268131 |
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 |
|---|---|
| 0.956 |
experimental value |
| 0.8211465858074583 |
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 |
|---|---|
| 1.217 |
experimental value |
| 1.277005047860797 |
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 |
|---|---|
| 1.487331097533476 |
experimental value |
| 1.494679605277519 |
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 |
|---|---|
| 3.208 |
experimental value |
| 3.343158352557277 |
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 |
|---|---|
| 3.28 |
experimental value |
| 3.369086602393875 |
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 |
|---|---|
| 3.100680693012881 |
experimental value |
| 3.189557957395451 |
Eq21: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of methanol in HMIm+ ionic liquids (Eq21 model dataset) |