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: | N168 | |
|---|---|---|
| Name: | pyrrole | |
| Description: | ||
| Labels: | ||
| CAS: | 109-97-7 | |
| InChi Code: | InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H |
Properties
logK_MeoeMPyrrFAP: Gas-ionic liquid partition coefficient of organic solvents in MeoeMPyrrFAP
| Value | Source or prediction |
|---|---|
| 4.472132361168416 |
experimental value |
| 4.695285084435208 |
MLR2-Eq14: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [MeoeMPyrr]+[FAP]- (Training set) |
| 4.415383194306026 |
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 |
|---|---|
| 4.9643174034056 |
experimental value |
| 4.662787324577813 |
MLR3-Eq15: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set) |
| 4.964317403405595 |
RF3: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set) |