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:N164
Name:propionic acid
Description:
Labels:
CAS:79-09-4
InChi Code:InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

Properties

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

ValueSource or prediction
3.739455111652414

experimental value

3.655681887328592

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

3.739455111652265

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
3.896672671081712

experimental value

3.935069169926758

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

3.779014237671184

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
5.165052819870526

experimental value

5.197169284218119

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

5.165052819870536

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