- InChI
- InChI=1S/C8H6BrFO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3
- InChI Key
- FCMQMRAFVRTHCR-UHFFFAOYSA-N
- Formula
- C8H6BrFO2
- SMILES
- COC(=O)c1cc(F)ccc1Br
- Molecular Weight1
- 233.03
- CAS
- 6942-39-8
- Other Names
-
- Benzoic acid, 2-bromo-5-fluoro-, methyl ester
- methyl 2-bromo-5-fluorobenzoate
- 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).
- 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° | -304.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -409.44 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.78 | kJ/mol | Joback Calculated Property |
| log10WS | -3.21 | Crippen Calculated Property | |
| logPoct/wat | 2.375 | Crippen Calculated Property | |
| McVol | 126.530 | ml/mol | McGowan Calculated Property |
| Pc | 3834.03 | kPa | Joback Calculated Property |
| Tboil | 560.80 | K | Joback Calculated Property |
| Tc | 786.19 | K | Joback Calculated Property |
| Tfus | 363.93 | K | Joback Calculated Property |
| Vc | 0.479 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [254.13; 302.46] | J/mol×K | [560.80; 786.19] | 
|
| Cp,gas | 254.13 | J/mol×K | 560.80 | Joback Calculated Property |
| Cp,gas | 263.58 | J/mol×K | 598.36 | Joback Calculated Property |
| Cp,gas | 272.46 | J/mol×K | 635.93 | Joback Calculated Property |
| Cp,gas | 280.77 | J/mol×K | 673.49 | Joback Calculated Property |
| Cp,gas | 288.54 | J/mol×K | 711.06 | Joback Calculated Property |
| Cp,gas | 295.76 | J/mol×K | 748.62 | Joback Calculated Property |
| Cp,gas | 302.46 | J/mol×K | 786.19 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromo-5-fluorobenzoic acid, methyl ester.
Sources
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