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:N105
Name:diethyl ether
Description:
Labels:
CAS:60-29-7
InChi Code:InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3

Properties

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

ValueSource or prediction
1.823

experimental value

2.278394347346767

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

1.822999999999961

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
1.882657232414736

experimental value

2.118400680556284

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

1.987081213020927

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
1.669

experimental value

1.773966030278487

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

1.669000000000003

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