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: | N12 | |
|---|---|---|
| Name: | 1,4-dimethylbenzene | |
| Description: | ||
| Labels: | ||
| CAS: | 106-42-3 | |
| InChi Code: | InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 |
Properties
logK_BMPyrrFAP: Gas-ionic liquid partition coefficient of organic solvents in BMPyrrFAP
| Value | Source or prediction |
|---|---|
| 3.70666336963171 |
experimental value |
| 3.637636591411624 |
MLR1-Eq13: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[FAP]- (Training set) |
| 3.723535059718355 |
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
| Value | Source or prediction |
|---|---|
| 3.727916107440403 |
experimental value |
| 3.527224825861166 |
MLR2-Eq14: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [MeoeMPyrr]+[FAP]- (Training set) |
| 3.747757150474349 |
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
| Value | Source or prediction |
|---|---|
| 3.681883194095093 |
experimental value |
| 3.213785204594984 |
MLR3-Eq15: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set) |
| 3.70680362640802 |
RF3: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set) |