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: | N58 | |
|---|---|---|
| Name: | 1-tert-Butyl-3-methylimidazolium | |
| Description: | [tert-BMIm]+ | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H15N2/c1-8(2,3)10-6-5-9(4)7-10/h5-7H,1-4H3/q+1 |
Properties
logKh: Gas-ionic liquid partition coefficient of hexane in [Tf2N]- ionic liquids
| Value | Source or prediction |
|---|---|
| 1.202 |
experimental value |
| 1.203463939956487 |
SVRh: Support Vector Regression model for logK of hexane in [Tf2N]- ionic liquids (Training set) |
| 1.150908556824446 |
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 |
|---|---|
| 1.672 |
experimental value |
| 1.657309656112872 |
MLRc-Eq24: Multiple Linear Regression model for logK of cyclohexane in [Tf2N]- ionic liquids (Training set) |
| 1.605505508178577 |
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 |
|---|---|
| 2.719 |
experimental value |
| 2.675786670833515 |
MLRb-Eq25: Multiple Linear Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set) |
| 2.720458980497537 |
SVRb: Support Vector Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set) |