- InChI
- InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
- InChI Key
- GZFGOTFRPZRKDS-UHFFFAOYSA-N
- Formula
- C6H5BrO
- SMILES
- Oc1ccc(Br)cc1
- Molecular Weight1
- 173.01
- CAS
- 106-41-2
- Other Names
-
- 4-bromophenol
- p-bromohydroxybenzene
- p-bromophenic acid
- p-bromophenol
- phenol, p-bromo-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 | 0.4900 | Relay (1.0) Calculated Property | |
| ΔfG° | -28.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -57.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.41 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [83.10; 87.30] | kJ/mol |
|
| ΔsubH° | 83.10 ± 1.60 | kJ/mol | NIST |
| ΔsubH° | 87.30 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 69.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.52 | eV | NIST |
| log10WS | [-1.09; -1.09] |
|
|
| log10WS | -1.09 | Aq. Solubility Prediction | |
| log10WS | -1.09 | Estimated Solubility | |
| logPoct/wat | 2.155 | Crippen Calculated Property | |
| McVol | 95.010 | ml/mol | McGowan Calculated Property |
| Pc | 6451.51 | kPa | Joback Calculated Property |
| Inp | [1252.00; 1312.00] |
|
|
| Inp | Outlier 1312.00 | NIST | |
| Inp | 1274.00 | NIST | |
| Inp | 1256.00 | NIST | |
| Inp | 1256.00 | NIST | |
| Inp | 1297.20 | NIST | |
| Inp | 1286.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Inp | 1274.00 | NIST | |
| Inp | 1256.00 | NIST | |
| Inp | 1274.00 | NIST | |
| Inp | 1256.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Tboil | [508.70; 511.20] | K |
|
| Tboil | 508.70 | K | NIST |
| Tboil | 511.20 | K | NIST |
| Tc | 755.99 | K | Relay (1.0) Calculated Property |
| Tfus | [336.00; 337.87] | K |
|
| Tfus | 337.80 | K | Crystalline and liquid vapour pressures of the four p-monohalophenols: A thermodynamic study of their phase transitions |
| Tfus | 337.87 | K | Aq. Solubility Prediction |
| Tfus | 336.00 ± 1.00 | K | NIST |
| Tfus | 337.00 ± 2.00 | K | NIST |
| Tfus | 337.00 ± 2.00 | K | NIST |
| Vc | 0.302 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [175.07; 214.62] | J/mol×K | [510.34; 762.27] |
|
| Cp,gas | 175.07 | J/mol×K | 510.34 | Joback Calculated Property |
| Cp,gas | 183.43 | J/mol×K | 552.33 | Joback Calculated Property |
| Cp,gas | 190.93 | J/mol×K | 594.32 | Joback Calculated Property |
| Cp,gas | 197.69 | J/mol×K | 636.30 | Joback Calculated Property |
| Cp,gas | 203.81 | J/mol×K | 678.29 | Joback Calculated Property |
| Cp,gas | 209.42 | J/mol×K | 720.28 | Joback Calculated Property |
| Cp,gas | 214.62 | J/mol×K | 762.27 | Joback Calculated Property |
| Cp,liquid | 230.00 | J/mol×K | 337.00 | NIST |
| Cp,solid | 192.00 | J/mol×K | 300.00 | NIST |
| η | [0.0001092; 0.0025966] | Pa×s | [355.32; 510.34] |
|
| η | 0.0025966 | Pa×s | 355.32 | Joback Calculated Property |
| η | 0.0012803 | Pa×s | 381.16 | Joback Calculated Property |
| η | 0.0006906 | Pa×s | 406.99 | Joback Calculated Property |
| η | 0.0004010 | Pa×s | 432.83 | Joback Calculated Property |
| η | 0.0002476 | Pa×s | 458.67 | Joback Calculated Property |
| η | 0.0001609 | Pa×s | 484.50 | Joback Calculated Property |
| η | 0.0001092 | Pa×s | 510.34 | Joback Calculated Property |
| ΔfusH | [13.00; 17.60] | kJ/mol | [336.00; 3367.00] |
|
| ΔfusH | 16.57 | kJ/mol | 336.00 | NIST |
| ΔfusH | 16.57 | kJ/mol | 336.00 | NIST |
| ΔfusH | 16.57 | kJ/mol | 336.00 | NIST |
| ΔfusH | 17.60 | kJ/mol | 338.20 | NIST |
| ΔfusH | 13.00 | kJ/mol | 3367.00 | NIST |
| ΔfusH | 13.00 | kJ/mol | 3367.00 | NIST |
| ΔvapH | [58.80; 83.10] | kJ/mol | [298.15; 450.50] |
|
| ΔvapH | 83.10 | kJ/mol | 298.15 | Gas phase enthalpies of formation of monobromophenols |
| ΔvapH | 58.80 | kJ/mol | 450.50 | NIST |
| ΔfusS | [39.00; 49.30] | J/mol×K | [336.00; 3367.00] |
|
| ΔfusS | 49.30 | J/mol×K | 336.00 | NIST |
| ΔfusS | 39.00 | J/mol×K | 3367.00 | NIST |
| ΔfusS | 39.00 | J/mol×K | 3367.00 | NIST |
Similar Compounds
Find more compounds similar to Phenol, 4-bromo-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Gas phase enthalpies of formation of monobromophenols
- Crystalline and liquid vapour pressures of the four p-monohalophenols: A thermodynamic study of their phase transitions
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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