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: | N1 | |
|---|---|---|
| Name: | methylphosphonate | |
| Description: | [(MeO)(H)PO2]- | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/CH5O3P/c1-4-5(2)3/h5H,1H3,(H,2,3)/p-1 |
Properties
logK_benzene-EMIm: Gas-ionic liquid partition coefficient of benzene in EMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.43 |
experimental value |
| 2.431568377735085 |
Eq13: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of benzene in EMIm+ ionic liquids (Eq13 model dataset) |
logK_cyclohexane-EMIm: Gas-ionic liquid partition coefficient of cyclohexane in EMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 0.92 |
experimental value |
| 1.040842850507811 |
Eq16: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of cyclohexane in EMIm+ ionic liquids (Eq16 model dataset) |
logK_methanol-EMIm: Gas-ionic liquid partition coefficient of methanol in EMIm+ ionic liquids
| Value | Source or prediction |
|---|---|
| 2.9 |
experimental value |
| 3.52995813925429 |
Eq19: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of methanol in EMIm+ ionic liquids (Eq19 model dataset) |