- InChI
- InChI=1S/C13H7Br2FO2/c14-9-3-1-2-8(6-9)13(17)18-12-5-4-10(16)7-11(12)15/h1-7H
- InChI Key
- MNLMCXWAMPPDIB-UHFFFAOYSA-N
- Formula
- C13H7Br2FO2
- SMILES
-
O=C(Oc1ccc(F)cc1Br)c1cccc(Br)c
1 - Molecular Weight1
- 374.00
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.6479 | Relay (1.0) Calculated Property | |
| ΔfG° | -145.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -309.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.570 | Crippen Calculated Property | |
| McVol | 190.720 | ml/mol | McGowan Calculated Property |
| Pc | 3419.86 | kPa | Joback Calculated Property |
| Inp | 2152.50 | NIST | |
| Tboil | 617.30 | K | Relay (1.0) Calculated Property |
| Tc | 887.75 | K | Relay (1.0) Calculated Property |
| Tfus | 338.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.663 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [433.65; 480.95] | J/mol×K | [773.02; 1032.58] | 
|
| Cp,gas | 433.65 | J/mol×K | 773.02 | Joback Calculated Property |
| Cp,gas | 443.73 | J/mol×K | 816.28 | Joback Calculated Property |
| Cp,gas | 452.84 | J/mol×K | 859.54 | Joback Calculated Property |
| Cp,gas | 461.05 | J/mol×K | 902.80 | Joback Calculated Property |
| Cp,gas | 468.44 | J/mol×K | 946.06 | Joback Calculated Property |
| Cp,gas | 475.05 | J/mol×K | 989.32 | Joback Calculated Property |
| Cp,gas | 480.95 | J/mol×K | 1032.58 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 2-bromo-4-fluorophenyl ester.
Sources
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