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:N30
Name:N-Hexyl-N-methylpiperidinium
Description:[HMPip]+
Labels:
CAS:
InChi Code:InChI=1S/C12H26N/c1-3-4-5-7-10-13(2)11-8-6-9-12-13/h3-12H2,1-2H3/q+1

Properties

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

ValueSource or prediction
1.641

experimental value

1.615335108825893

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

1.584339097665001

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
2.019

experimental value

1.9571202057148

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

2.019327197630199

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
2.935

experimental value

2.867636621676955

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

2.895001098148377

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