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: | N15 | |
|---|---|---|
| Name: | 1-bromooctane | |
| Description: | ||
| Labels: | ||
| CAS: | 111-83-1 | |
| InChi Code: | InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3 |
Properties
logK_BMPyrrFAP: Gas-ionic liquid partition coefficient of organic solvents in BMPyrrFAP
| Value | Source or prediction |
|---|---|
| 4.021750901676806 |
experimental value |
| 3.788273382188954 |
MLR1-Eq13: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[FAP]- (Training set) |
| 4.021750901676739 |
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 |
|---|---|
| 4.005055015600886 |
experimental value |
| 4.69489353017264 |
MLR2-Eq14: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [MeoeMPyrr]+[FAP]- (Training set) |
| 3.989727966118467 |
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 |
|---|---|
| 4.200059785204821 |
experimental value |
| 4.454789812388772 |
MLR3-Eq15: Multiple Linear Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set) |
| 4.200059785204818 |
RF3: Random Forest Regression QSAR model for gas-ionic liquid partition coefficient of organic solvents in [BMPyrr]+[C(CN)3]- (Training set) |