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: | N24 | |
|---|---|---|
| Name: | 1-heptene | |
| Description: | ||
| Labels: | ||
| CAS: | 592-76-7 | |
| InChi Code: | InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3 |
Properties
logK_BMPyrrFAP: Gas-ionic liquid partition coefficient of organic solvents in BMPyrrFAP
| Value | Source or prediction |
|---|---|
| 2.026 |
experimental value |
| 1.997868441337456 |
MLR1-Eq13: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[FAP]- (Training set) |
| 2.025999999999931 |
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 |
|---|---|
| 2.046049111253697 |
experimental value |
| 2.276256603144184 |
MLR2-Eq14: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [MeoeMPyrr]+[FAP]- (Training set) |
| 2.097465482815711 |
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 |
|---|---|
| 1.944 |
experimental value |
| 2.137224940656217 |
MLR3-Eq15: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set) |
| 1.943999999999995 |
RF3: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set) |