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: | N17 | |
|---|---|---|
| Name: | bis(trifluoromethylsulfonyl)imide | |
| Description: | [Tf2N]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C2F6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/q-1 |
Properties
logK_benzene-EMIm: Gas-ionic liquid partition coefficient of benzene in EMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.812 |
experimental value |
| 2.88799280981643 |
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 |
|---|---|
| 2.906508966137433 |
experimental value |
| 2.775987828333442 |
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 |
|---|---|
| 2.886 |
experimental value |
| 2.895714335989481 |
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 |
|---|---|
| 1.676 |
experimental value |
| 1.745774199869538 |
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 |
|---|---|
| 1.845 |
experimental value |
| 1.769693713509361 |
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 |
|---|---|
| 2.002 |
experimental value |
| 2.018300765891484 |
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 |
|---|---|
| 2.655 |
experimental value |
| 2.780685434932364 |
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 |
|---|---|
| 2.589 |
experimental value |
| 2.63018344228565 |
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 |
|---|---|
| 2.478 |
experimental value |
| 2.581252030255078 |
Eq21: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of methanol in HMIm+ ionic liquids (Eq21 model dataset) |