- InChI
- InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H
- InChI Key
- MNOJRWOWILAHAV-UHFFFAOYSA-N
- Formula
- C6H5BrO
- SMILES
- Oc1cccc(Br)c1
- Molecular Weight1
- 173.01
- CAS
- 591-20-8
- Other Names
-
- 3-Bromophenol
- Phenol, m-bromo-
- m-Bromophenol
- ω : Acentric Factor.
- Cp,gas : Ideal gas 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).
- 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.
- 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 | 0.4821 | Relay (1.0) Calculated Property | |
| ΔfG° | -28.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -59.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.33 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.155 | Crippen Calculated Property | |
| McVol | 95.010 | ml/mol | McGowan Calculated Property |
| Pc | 6451.51 | kPa | Joback Calculated Property |
| Inp | [1255.00; 1312.00] |
|
|
| Inp | Outlier 1312.00 | NIST | |
| Inp | 1270.00 | NIST | |
| Inp | 1256.10 | NIST | |
| Inp | 1260.00 | NIST | |
| Inp | 1262.00 | NIST | |
| Inp | 1255.00 | NIST | |
| Inp | 1270.00 | NIST | |
| Inp | 1270.00 | NIST | |
| Inp | 1270.00 | NIST | |
| Inp | Outlier 1312.00 | NIST | |
| Inp | 1256.10 | NIST | |
| Inp | 1255.00 | NIST | |
| Tboil | 509.70 | K | NIST |
| Tc | 766.33 | K | Relay (1.0) Calculated Property |
| Tfus | 304.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.305 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 73.50 | kJ/mol | 460.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [106.38; 241.84] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -3.72000e+01 | |||
| Coefficient B | 6.87700e-01 | |||
| Coefficient C | -6.61560e-04 | |||
| Coefficient D | 2.52900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 106.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 134.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 157.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 176.12 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 191.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 203.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 214.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 223.39 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 232.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 241.84 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0150161; 0.0000796] | Pa×s | [304.15; 533.59] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.63847e+01 | |||
| Coefficient B | 3.70638e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 304.15 | |||
| Temperature range, max. | 533.59 | |||
| η | 0.0150161 | Pa×s | 304.15 | Calculated Property |
| η | 0.0058516 | Pa×s | 329.64 | Calculated Property |
| η | 0.0026107 | Pa×s | 355.14 | Calculated Property |
| η | 0.0012977 | Pa×s | 380.63 | Calculated Property |
| η | 0.0007043 | Pa×s | 406.12 | Calculated Property |
| η | 0.0004108 | Pa×s | 431.61 | Calculated Property |
| η | 0.0002545 | Pa×s | 457.11 | Calculated Property |
| η | 0.0001658 | Pa×s | 482.60 | Calculated Property |
| η | 0.0001128 | Pa×s | 508.09 | Calculated Property |
| η | 0.0000796 | Pa×s | 533.59 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 3-bromo-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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