10967/241 - QDB Compounds

QsarDB Repository

Toots, K. M.; Sild, S.; Leis, J.; Acree Jr., William E.; Maran, U. The Quantitative Structure-Property Relationships for the gas-ionic liquid partition coefficient of a large variety of organic compounds in three ionic liquids. J. Mol. Liq. 2021, 343, 117573.

Compound

ID:N76
Name:benzene
Description:
Labels:
CAS:71-43-2
InChi Code:InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

Properties

logK_BMPyrrFAP: Gas-ionic liquid partition coefficient of organic solvents in BMPyrrFAP

ValueSource or prediction
2.994727621608554

experimental value

3.275114244536792

MLR1-Eq13: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[FAP]- (Training set)

2.994727621608656

RF1: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[FAP]- (Training set)

logK_MeoeMPyrrFAP: Gas-ionic liquid partition coefficient of organic solvents in MeoeMPyrrFAP

ValueSource or prediction
2.987222355278679

experimental value

3.300104958424347

MLR2-Eq14: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [MeoeMPyrr]+[FAP]- (Training set)

3.006121413626671

RF2: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [MeoeMPyrr]+[FAP]- (Training set)

logK_BMPyrrC(CN)3: Gas-ionic liquid partition coefficient of organic solvents in BMPyrrC(CN)3

ValueSource or prediction
2.957977425931458

experimental value

3.624618754276098

MLR3-Eq15: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set)

2.95797742593146

RF3: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set)