- InChI
- InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
- InChI Key
- BSWWXRFVMJHFBN-UHFFFAOYSA-N
- Formula
- C6H3Br3O
- SMILES
- Oc1c(Br)cc(Br)cc1Br
- Molecular Weight1
- 330.80
- CAS
- 118-79-6
- Other Names
-
- 1,3,5-Tribromo-2-hydroxybenzene
- 2,4,6-tribromophenol
- Bromkal Pur 3
- Bromol
- Emery 9332
- FR-613
- Flammex 3BP
- Great Lakes PH-73
- NSC 2136
- PH 73
- TA 10
- TBP
- 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).
- 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).
- 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).
- ρs : Solid Density (kg/m3).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | -2689.20 ± 3.50 | kJ/mol | NIST |
| ΔfH°gas | -0.90 ± 2.50 | kJ/mol | NIST |
| ΔfH°solid | [-101.00; -98.50] | kJ/mol |
|
| ΔfH°solid | -101.00 ± 4.00 | kJ/mol | NIST |
| ΔfH°solid | -98.50 ± 2.30 | kJ/mol | NIST |
| ΔfusH° | 26.20 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 97.60 ± 1.10 | kJ/mol | NIST |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.92 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.680 | Crippen Calculated Property | |
| McVol | 130.010 | ml/mol | McGowan Calculated Property |
| Inp | [278.50; 1624.00] |
|
|
| Inp | 1624.00 | NIST | |
| Inp | 1576.00 | NIST | |
| Inp | 278.50 | NIST | |
| Inp | 1576.00 | NIST | |
| Tboil | 538.09 | K | Relay (1.0) Calculated Property |
| Tfus | [366.00; 368.65] | K |
|
| Tfus | 368.65 ± 2.00 | K | NIST |
| Tfus | 368.00 ± 1.50 | K | NIST |
| Tfus | 366.00 ± 3.00 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 172.00 | J/mol×K | 298.15 | NIST |
| ΔfusH | [18.52; 20.90] | kJ/mol | [366.20; 367.50] |
|
| ΔfusH | 18.52 | kJ/mol | 366.20 | NIST |
| ΔfusH | 18.52 | kJ/mol | 366.20 | NIST |
| ΔfusH | 20.90 | kJ/mol | 367.50 | NIST |
| ρs | 2712.00 | kg/m3 | 150.00 | Thermodynamic Properties of Moldy-Musty Contaminants of Wine |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 559.20 | K | 99.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [139.46; 253.90] | 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 | 7.78000e+00 | |||
| Coefficient B | 6.45100e-01 | |||
| Coefficient C | -6.70280e-04 | |||
| Coefficient D | 2.71300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 139.46 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 164.12 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 183.80 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 199.35 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 211.62 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 221.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 229.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 237.37 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 245.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 253.90 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0053547; 0.0000368] | Pa×s | [367.55; 654.70] |
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 | -1.65845e+01 | |||
| Coefficient B | 4.17342e+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. | 367.55 | |||
| Temperature range, max. | 654.70 | |||
| η | 0.0053547 | Pa×s | 367.55 | Calculated Property |
| η | 0.0021621 | Pa×s | 399.46 | Calculated Property |
| η | 0.0009983 | Pa×s | 431.36 | Calculated Property |
| η | 0.0005127 | Pa×s | 463.27 | Calculated Property |
| η | 0.0002869 | Pa×s | 495.17 | Calculated Property |
| η | 0.0001723 | Pa×s | 527.08 | Calculated Property |
| η | 0.0001096 | Pa×s | 558.98 | Calculated Property |
| η | 0.0000733 | Pa×s | 590.89 | Calculated Property |
| η | 0.0000510 | Pa×s | 622.79 | Calculated Property |
| η | 0.0000368 | Pa×s | 654.70 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2,4,6-tribromo-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Thermodynamic Properties of Moldy-Musty Contaminants of Wine
- Joback Method
- McGowan Method
- NIST Webbook
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