10967/256 - QDB Compounds

QsarDB Repository

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:N57
Name:1-sec-Butyl-3-methylimidazolium
Description:[sec-BMIm]+
Labels:
CAS:
InChi Code:InChI=1S/C8H15N2/c1-4-8(2)10-6-5-9(3)7-10/h5-8H,4H2,1-3H3/q+1

Properties

logKh: Gas-ionic liquid partition coefficient of hexane in [Tf2N]- ionic liquids

ValueSource or prediction
1.37

experimental value

1.368768678235099

SVRh: Support Vector Regression model for logK of hexane in [Tf2N]- ionic liquids (Training set)

1.311783851573114

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

ValueSource or prediction
1.729

experimental value

1.699843651865459

MLRc-Eq24: Multiple Linear Regression model for logK of cyclohexane in [Tf2N]- ionic liquids (Training set)

1.727911769716074

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

ValueSource or prediction
2.799

experimental value

2.833813837627724

MLRb-Eq25: Multiple Linear Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set)

2.798046329357256

SVRb: Support Vector Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set)