- InChI
- InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
- InChI Key
- TUXYZHVUPGXXQG-UHFFFAOYSA-N
- Formula
- C7H5BrO2
- SMILES
- O=C(O)c1ccc(Br)cc1
- Molecular Weight1
- 201.02
- CAS
- 586-76-5
- Other Names
-
- 4-bromobenzoic acid
- Benzoic acid, p-bromo-
- p-Carboxybromobenzene
- p-bromobenzoic acid
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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 |
|---|---|---|---|
| ΔcH°solid | [-3091.80; -3089.50] | kJ/mol |
|
| ΔcH°solid | -3090.10 ± 1.30 | kJ/mol | NIST |
| ΔcH°solid | -3091.80 ± 1.30 | kJ/mol | NIST |
| ΔcH°solid | -3089.50 ± 0.90 | kJ/mol | NIST |
| ΔcH°solid | -3090.80 ± 2.10 | kJ/mol | NIST |
| ΔfG° | -140.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-290.00; -272.00] | kJ/mol |
|
| ΔfH°gas | -275.90 ± 1.40 | kJ/mol | NIST |
| ΔfH°gas | -272.00 ± 1.70 | kJ/mol | NIST |
| ΔfH°gas | -290.00 ± 4.60 | kJ/mol | NIST |
| ΔfH°solid | [-379.60; -377.40] | kJ/mol |
|
| ΔfH°solid | -379.00 ± 1.30 | kJ/mol | NIST |
| ΔfH°solid | -377.40 ± 1.60 | kJ/mol | NIST |
| ΔfH°solid | -379.60 ± 1.30 | kJ/mol | NIST |
| ΔfH°solid | -378.00 ± 2.00 | kJ/mol | NIST |
| ΔfusH° | 30.87 | kJ/mol | Thermod... |
| ΔsubH° | [87.90; 107.60] | kJ/mol |
|
| ΔsubH° | 103.10 ± 0.60 | kJ/mol | NIST |
| ΔsubH° | 107.60 ± 1.10 | kJ/mol | NIST |
| ΔsubH° | 107.60 ± 1.10 | kJ/mol | NIST |
| ΔsubH° | 87.90 ± 4.20 | kJ/mol | NIST |
| ΔvapH° | 63.97 | kJ/mol | Joback Calculated Property |
| IE | 9.70 ± 0.20 | eV | NIST |
| log10WS | -2.69 | Crippen Calculated Property | |
| logPoct/wat | 2.147 | Crippen Calculated Property | |
| McVol | 110.670 | ml/mol | McGowan Calculated Property |
| Pc | 5486.97 | kPa | Joback Calculated Property |
| Inp | 1415.00 | NIST | |
| Tboil | 603.43 | K | Joback Calculated Property |
| Tc | 827.33 | K | Joback Calculated Property |
| Tfus | [527.00; 531.00] | K |
|
| Tfus | 531.00 ± 3.00 | K | NIST |
| Tfus | 527.00 ± 4.00 | K | NIST |
| Tfus | 529.00 ± 4.00 | K | NIST |
| Vc | 0.406 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [220.92; 257.35] | J/mol×K | [603.43; 827.33] |
|
| Cp,gas | 220.92 | J/mol×K | 603.43 | Joback Calculated Property |
| Cp,gas | 228.26 | J/mol×K | 640.75 | Joback Calculated Property |
| Cp,gas | 235.04 | J/mol×K | 678.06 | Joback Calculated Property |
| Cp,gas | 241.31 | J/mol×K | 715.38 | Joback Calculated Property |
| Cp,gas | 247.09 | J/mol×K | 752.70 | Joback Calculated Property |
| Cp,gas | 252.43 | J/mol×K | 790.02 | Joback Calculated Property |
| Cp,gas | 257.35 | J/mol×K | 827.33 | Joback Calculated Property |
| Cp,solid | 151.40 | J/mol×K | 298.15 | NIST |
| η | [0.0001209; 0.0028538] | Pa×s | [378.14; 603.43] |
|
| η | 0.0028538 | Pa×s | 378.14 | Joback Calculated Property |
| η | 0.0013281 | Pa×s | 415.69 | Joback Calculated Property |
| η | 0.0007015 | Pa×s | 453.24 | Joback Calculated Property |
| η | 0.0004086 | Pa×s | 490.79 | Joback Calculated Property |
| η | 0.0002570 | Pa×s | 528.33 | Joback Calculated Property |
| η | 0.0001719 | Pa×s | 565.88 | Joback Calculated Property |
| η | 0.0001209 | Pa×s | 603.43 | Joback Calculated Property |
| ΔfusH | 30.87 | kJ/mol | 526.30 | NIST |
| ΔsubH | [107.40; 110.10] | kJ/mol | [357.50; 357.50] |
|
| ΔsubH | 107.40 ± 0.50 | kJ/mol | 357.50 | NIST |
| ΔsubH | 110.10 ± 0.80 | kJ/mol | 357.50 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-bromo-.
Sources
- Crippen Method
- Crippen Method
- Thermodynamic study of the sublimation of six halobenzoic acids
- Joback Method
- McGowan Method
- NIST Webbook
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