- InChI
- InChI=1S/C13H7BrF2O2/c14-9-3-1-2-8(4-9)13(17)18-12-6-10(15)5-11(16)7-12/h1-7H
- InChI Key
- SSCCIVIKIYRBTO-UHFFFAOYSA-N
- Formula
- C13H7BrF2O2
- SMILES
-
O=C(Oc1cc(F)cc(F)c1)c1cccc(Br)
c1 - Molecular Weight1
- 313.09
- 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 | 0.6415 | Relay (... Calculated Property | |
| ΔfG° | -354.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -496.13 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 30.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.95 | kJ/mol | Relay (... Calculated Property |
| IE | 8.99 | eV | Relay (... Calculated Property |
| log10WS | -5.85 | Relay (... Calculated Property | |
| logPoct/wat | 3.947 | Crippen Calculated Property | |
| McVol | 174.990 | ml/mol | McGowan Calculated Property |
| Pc | 3005.73 | kPa | Joback Calculated Property |
| Inp | [1868.40; 1868.40] |
|
|
| Inp | 1868.40 | NIST | |
| Inp | 1868.40 | NIST | |
| Tboil | 592.59 | K | Relay (... Calculated Property |
| Tc | 851.41 | K | Relay (... Calculated Property |
| Tfus | 331.34 | K | Relay (... Calculated Property |
| Vc | 0.632 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [412.69; 466.23] | J/mol×K | [706.13; 944.68] |
|
| Cp,gas | 412.69 | J/mol×K | 706.13 | Joback Calculated Property |
| Cp,gas | 423.80 | J/mol×K | 745.89 | Joback Calculated Property |
| Cp,gas | 433.98 | J/mol×K | 785.65 | Joback Calculated Property |
| Cp,gas | 443.28 | J/mol×K | 825.41 | Joback Calculated Property |
| Cp,gas | 451.73 | J/mol×K | 865.16 | Joback Calculated Property |
| Cp,gas | 459.37 | J/mol×K | 904.92 | Joback Calculated Property |
| Cp,gas | 466.23 | J/mol×K | 944.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 3,5-difluorophenyl ester.
Sources
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