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: | N37 | |
|---|---|---|
| Name: | 1-butyl-3-methylimidazolium | |
| Description: | [MBIm]+ | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1 |
Properties
logKh: Gas-ionic liquid partition coefficient of hexane in [Tf2N]- ionic liquids
| Value | Source or prediction |
|---|---|
| 1.435 |
experimental value |
| 1.379573614418168 |
SVRh: Support Vector Regression model for logK of hexane in [Tf2N]- ionic liquids (Training set) |
| 1.438865267058147 |
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 |
|---|---|
| 1.845 |
experimental value |
| 1.755748681724906 |
MLRc-Eq24: Multiple Linear Regression model for logK of cyclohexane in [Tf2N]- ionic liquids (Training set) |
| 1.768154938960701 |
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 |
|---|---|
| 2.906508966137433 |
experimental value |
| 2.868869294291784 |
MLRb-Eq25: Multiple Linear Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set) |
| 2.905944910776354 |
SVRb: Support Vector Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set) |