- InChI
- InChI=1S/C13H6BrF3O2/c14-8-6-7(15)4-5-11(8)19-13(18)12-9(16)2-1-3-10(12)17/h1-6H
- InChI Key
- QNQIJILNZGYDQY-UHFFFAOYSA-N
- Formula
- C13H6BrF3O2
- SMILES
-
O=C(Oc1ccc(F)cc1Br)c1c(F)cccc1
F - Molecular Weight1
- 331.08
- 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° | -559.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -691.27 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.87 | kJ/mol | Joback Calculated Property |
| log10WS | -5.72 | Crippen Calculated Property | |
| logPoct/wat | 4.086 | Crippen Calculated Property | |
| McVol | 176.760 | ml/mol | McGowan Calculated Property |
| Pc | 2817.33 | kPa | Joback Calculated Property |
| Inp | 1822.30 | NIST | |
| Tboil | 710.38 | K | Joback Calculated Property |
| Tc | 939.36 | K | Joback Calculated Property |
| Tfus | 472.92 | K | Joback Calculated Property |
| Vc | 0.688 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [419.07; 469.62] | J/mol×K | [710.38; 939.36] | 
|
| Cp,gas | 419.07 | J/mol×K | 710.38 | Joback Calculated Property |
| Cp,gas | 429.47 | J/mol×K | 748.54 | Joback Calculated Property |
| Cp,gas | 439.05 | J/mol×K | 786.71 | Joback Calculated Property |
| Cp,gas | 447.83 | J/mol×K | 824.87 | Joback Calculated Property |
| Cp,gas | 455.83 | J/mol×K | 863.03 | Joback Calculated Property |
| Cp,gas | 463.09 | J/mol×K | 901.19 | Joback Calculated Property |
| Cp,gas | 469.62 | J/mol×K | 939.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Difluorobenzoic acid, 2-bromo-4-fluorophenyl ester.
Sources
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