Toots, K. M.; Sild, S.; Leis, J.; Acree Jr., W. E.; Maran, U. Machine learning Quantitative Structure-Property Relationships as a function of ionic liquid cations for the gas-ionic liquid partition coefficient of hydrocarbons. Int. J. Mol. Sci. 2022, 23, 7534.
Compound
| ID: | N3 | |
|---|---|---|
| Name: | 4-methyl-N-butylpyridinium | |
| Description: | [4-MBPy]+ | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H16N/c1-3-4-7-11-8-5-10(2)6-9-11/h5-6,8-9H,3-4,7H2,1-2H3/q+1 |
Properties
logKh: Gas-ionic liquid partition coefficient of hexane in [Tf2N]- ionic liquids
| Value | Source or prediction |
|---|---|
| 1.417 |
experimental value |
| 1.415635264597651 |
SVRh: Support Vector Regression model for logK of hexane in [Tf2N]- ionic liquids (Training set) |
| 1.446143426393067 |
MLRh-Eq23: Multiple Linear Regression model for logK of hexane in [Tf2N]- ionic liquids (Training set) |
logKc: Gas-ionic liquid partition coefficient of cyclohexane in [Tf2N]- ionic liquids
| Value | Source or prediction |
|---|---|
| 1.846 |
experimental value |
| 1.799291428480102 |
MLRc-Eq24: Multiple Linear Regression model for logK of cyclohexane in [Tf2N]- ionic liquids (Training set) |
| 1.846672776003478 |
SVRc: Support Vector Regression model for logK of cyclohexane in [Tf2N]- ionic liquids (Training set) |
logKb: Gas-ionic liquid partition coefficient of benzene in [Tf2N]- ionic liquids
| Value | Source or prediction |
|---|---|
| 2.975 |
experimental value |
| 2.880879124047301 |
MLRb-Eq25: Multiple Linear Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set) |
| 2.973732933039107 |
SVRb: Support Vector Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set) |