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: | N13 | |
|---|---|---|
| Name: | octylsulfate | |
| Description: | [OtSO4]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1 |
Properties
logK_benzene-BMIm: Gas-ionic liquid partition coefficient of benzene in BMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.897 |
experimental value |
| 2.920983795889981 |
Eq14: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of benzene in BMIm+ ionic liquids (Eq14 model dataset) |
logK_cyclohexane-BMIm: Gas-ionic liquid partition coefficient of cyclohexane in BMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.59 |
experimental value |
| 2.603608892124871 |
Eq17: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of cyclohexane in BMIm+ ionic liquids (Eq17 model dataset) |
logK_methanol-BMIm: Gas-ionic liquid partition coefficient of methanol in BMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 3.448 |
experimental value |
| 3.406841796437928 |
Eq20: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of methanol in BMIm+ ionic liquids (Eq20 model dataset) |