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: | N6 | |
|---|---|---|
| Name: | triflate | |
| Description: | [CF3SO3]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/p-1 |
Properties
logK_benzene-EMIm: Gas-ionic liquid partition coefficient of benzene in EMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.677 |
experimental value |
| 2.669922221167571 |
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 |
|---|---|
| 2.692 |
experimental value |
| 2.762079762176248 |
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 |
|---|---|
| 2.734 |
experimental value |
| 2.681573156668222 |
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 |
|---|---|
| 1.434 |
experimental value |
| 1.314948314316439 |
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 |
|---|---|
| 1.57 |
experimental value |
| 1.54182722815705 |
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 |
|---|---|
| 1.828 |
experimental value |
| 1.825744668458445 |
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 |
|---|---|
| 3.001 |
experimental value |
| 3.14769887168389 |
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 |
|---|---|
| 2.978 |
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) |