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: | N40 | |
|---|---|---|
| Name: | methyl(trioctyl)ammonium | |
| Description: | [MO3Am]+ | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C25H54N/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3/h5-25H2,1-4H3/q+1 |
Properties
logKh: Gas-ionic liquid partition coefficient of hexane in [Tf2N]- ionic liquids
| Value | Source or prediction |
|---|---|
| 2.248 |
experimental value |
| 2.247119910308767 |
SVRh: Support Vector Regression model for logK of hexane in [Tf2N]- ionic liquids (Training set) |
| 2.092472649410248 |
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 |
|---|---|
| 2.569 |
experimental value |
| 2.457687010362232 |
MLRc-Eq24: Multiple Linear Regression model for logK of cyclohexane in [Tf2N]- ionic liquids (Training set) |
| 2.568496233286343 |
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 |
|---|---|
| 3.001 |
experimental value |
| 2.911900513370354 |
MLRb-Eq25: Multiple Linear Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set) |
| 2.963873674763599 |
SVRb: Support Vector Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set) |