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: | N13 | |
|---|---|---|
| Name: | N-propyl-N-methylpyrrolidinium | |
| Description: | [C3MPyrr]+ | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H18N/c1-3-6-9(2)7-4-5-8-9/h3-8H2,1-2H3/q+1 |
Properties
logKh: Gas-ionic liquid partition coefficient of hexane in [Tf2N]- ionic liquids
| Value | Source or prediction |
|---|---|
| 1.334020107328526 |
experimental value |
| 1.249260559067136 |
SVRh: Support Vector Regression model for logK of hexane in [Tf2N]- ionic liquids (Training set) |
| 1.263628614699853 |
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 |
|---|---|
| 1.715565034378669 |
experimental value |
| 1.78949961606091 |
MLRc-Eq24: Multiple Linear Regression model for logK of cyclohexane in [Tf2N]- ionic liquids (Training set) |
| 1.714525287303027 |
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 |
|---|---|
| 2.885382877746102 |
experimental value |
| 2.815179954160238 |
MLRb-Eq25: Multiple Linear Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set) |
| 2.884386651391382 |
SVRb: Support Vector Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set) |