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: | N152 | |
|---|---|---|
| Name: | octane | |
| Description: | ||
| Labels: | ||
| CAS: | 111-65-9 | |
| InChi Code: | InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
Properties
logK_BMPyrrFAP: Gas-ionic liquid partition coefficient of organic solvents in BMPyrrFAP
| Value | Source or prediction |
|---|---|
| 2.15 |
experimental value |
| 2.137485751274199 |
MLR1-Eq13: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[FAP]- (Training set) |
| 2.150000000000035 |
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 |
|---|---|
| 2.153390636556193 |
experimental value |
| 2.112166887797893 |
MLR2-Eq14: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [MeoeMPyrr]+[FAP]- (Training set) |
| 2.136729612029842 |
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 |
|---|---|
| 2.009 |
experimental value |
| 2.020649989926419 |
MLR3-Eq15: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set) |
| 1.784999999999997 |
RF3: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set) |