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:N17
Name:Cyanomethyl(dimethyl)isopropylammonium
Description:[CNMeM2iPAm]+
Labels:
CAS:
InChi Code:InChI=1S/C7H15N2/c1-7(2)9(3,4)6-5-8/h7H,6H2,1-4H3/q+1

Properties

logKc: Gas-ionic liquid partition coefficient of cyclohexane in [Tf2N]- ionic liquids

ValueSource or prediction
1.121

experimental value
1.110748578402297

MLRc-Eq24: Multiple Linear Regression model for logK of cyclohexane in [Tf2N]- ionic liquids (Training set)
1.122160771519349

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
2.53

experimental value
2.487786917589767

MLRb-Eq25: Multiple Linear Regression model for logK of benzene in [Tf2N]- ionic liquids (Training set)
2.531226918071967

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