- InChI
- InChI=1S/C22H31BrF2O4/c1-2-3-4-5-6-7-8-9-13-28-21(26)11-10-12-22(27)29-16-18-19(24)14-17(23)15-20(18)25/h14-15H,2-13,16H2,1H3
- InChI Key
- MJEVHBNVRAKAIU-UHFFFAOYSA-N
- Formula
- C22H31BrF2O4
- SMILES
-
CCCCCCCCCCOC(=O)CCCC(=O)OCc1c(
F)cc(Br)cc1F - Molecular Weight1
- 477.38
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -625.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1150.78 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 62.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.94 | kJ/mol | Joback Calculated Property |
| log10WS | -8.18 | Crippen Calculated Property | |
| logPoct/wat | 6.625 | Crippen Calculated Property | |
| McVol | 333.000 | ml/mol | McGowan Calculated Property |
| Pc | 1131.38 | kPa | Joback Calculated Property |
| Inp | 2894.00 | NIST | |
| Tboil | 961.66 | K | Joback Calculated Property |
| Tc | 1177.36 | K | Joback Calculated Property |
| Tfus | 606.98 | K | Joback Calculated Property |
| Vc | 1.306 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1049.75; 1117.04] | J/mol×K | [961.66; 1177.36] | 
|
| Cp,gas | 1049.75 | J/mol×K | 961.66 | Joback Calculated Property |
| Cp,gas | 1064.03 | J/mol×K | 997.61 | Joback Calculated Property |
| Cp,gas | 1077.04 | J/mol×K | 1033.56 | Joback Calculated Property |
| Cp,gas | 1088.82 | J/mol×K | 1069.51 | Joback Calculated Property |
| Cp,gas | 1099.39 | J/mol×K | 1105.46 | Joback Calculated Property |
| Cp,gas | 1108.78 | J/mol×K | 1141.41 | Joback Calculated Property |
| Cp,gas | 1117.04 | J/mol×K | 1177.36 | Joback Calculated Property |
Similar Compounds
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Sources
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