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:N55
Name:1-Octylquinuclidinium
Description:[Quin8]+
Labels:
CAS:
InChi Code:InChI=1S/C15H30N/c1-2-3-4-5-6-7-11-16-12-8-15(9-13-16)10-14-16/h15H,2-14H2,1H3/q+1

Properties

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

ValueSource or prediction
1.838

experimental value

1.79098905093486

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

1.716290592932073

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
2.187

experimental value

2.087490540513675

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

2.148883523503395

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
2.979

experimental value

2.907904911999722

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

2.978325646060715

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