- InChI
- InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H
- InChI Key
- SWJPEBQEEAHIGZ-UHFFFAOYSA-N
- Formula
- C6H4Br2
- SMILES
- Brc1ccc(Br)cc1
- Molecular Weight1
- 235.90
- CAS
- 106-37-6
- Other Names
-
- 1,4-dibromobenzene
- benzene, p-dibromo-
- p-bromophenyl bromide
- p-dibromobenzene
- ω : Acentric Factor.
- 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°(+) ion : Enthalpy of formation of positive ion at standard conditions (kJ/mol).
- ΔfH(+) ion,0K : Enthalpy of formation of positive ion at 0K (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).
- 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).
- Pvap : Vapor 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 | 0.3468 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -2942.11 | kJ/mol | NIST |
| ΔfG° | 131.06 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 122.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°(+) ion | 979.00 | kJ/mol | NIST |
| ΔfH(+) ion,0K | 1000.00 | kJ/mol | NIST |
| ΔfusH° | 20.39 | kJ/mol | Low-Temperature Heat Capacities and Derived Thermodynamic Functions of 1,4 Dichlorobenzene, 1,4 Dibromobenzene, 1,3,5 Trichlorobenzene, and 1,3,5 Tribromobenzene |
| ΔsubH° | [59.80; 74.23] | kJ/mol |
|
| ΔsubH° | 74.23 ± 0.11 | kJ/mol | NIST |
| ΔsubH° | 59.80 | kJ/mol | NIST |
| ΔvapH° | 57.19 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.80; 8.97] | eV |
|
| IE | 8.82 ± 0.03 | eV | NIST |
| IE | 8.82 ± 0.02 | eV | NIST |
| IE | 8.85 ± 0.02 | eV | NIST |
| IE | 8.80 | eV | NIST |
| IE | 8.90 ± 0.15 | eV | NIST |
| IE | 8.90 | eV | NIST |
| IE | 8.91 | eV | NIST |
| IE | 8.90 ± 0.03 | eV | NIST |
| IE | 8.91 | eV | NIST |
| IE | 8.97 | eV | NIST |
| log10WS | [-4.07; -4.07] |
|
|
| log10WS | -4.07 | Aq. Solubility Prediction | |
| log10WS | -4.07 | Estimated Solubility | |
| log10WS | -4.07 | Rytting (2005) | |
| logPoct/wat | 3.212 | Crippen Calculated Property | |
| McVol | 106.640 | ml/mol | McGowan Calculated Property |
| Pc | 5569.17 | kPa | Joback Calculated Property |
| Inp | [1190.00; 1193.00] |
|
|
| Inp | 1193.00 | NIST | |
| Inp | 1190.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Tboil | [491.70; 493.55] | K |
|
| Tboil | 493.40 | K | KDB |
| Tboil | 491.70 | K | NIST |
| Tboil | 493.55 ± 0.07 | K | NIST |
| Tboil | 493.40 ± 0.60 | K | NIST |
| Tboil | 493.40 ± 0.40 | K | NIST |
| Tc | 710.85 | K | Relay (1.0) Calculated Property |
| Tfus | [358.00; 362.65] | K |
|
| Tfus | 360.45 | K | KDB |
| Tfus | 360.81 | K | Aq. Solubility Prediction |
| Tfus | 361.00 ± 0.50 | K | NIST |
| Tfus | 360.39 ± 0.05 | K | NIST |
| Tfus | 360.00 ± 2.00 | K | NIST |
| Tfus | 360.46 ± 0.05 | K | NIST |
| Tfus | 360.00 ± 0.50 | K | NIST |
| Tfus | 360.45 ± 0.30 | K | NIST |
| Tfus | 362.00 ± 1.50 | K | NIST |
| Tfus | 360.05 ± 0.50 | K | NIST |
| Tfus | 362.65 ± 1.50 | K | NIST |
| Tfus | 362.15 ± 1.00 | K | NIST |
| Tfus | 358.00 ± 2.00 | K | NIST |
| Tfus | 358.05 ± 0.60 | K | NIST |
| Vc | 0.376 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [145.60; 174.50] | J/mol×K | [198.15; 299.80] |
|
| Cp,solid | 145.60 | J/mol×K | 198.15 | NIST |
| Cp,solid | 174.50 | J/mol×K | 299.80 | NIST |
| ΔfusH | [20.04; 20.53] | kJ/mol | [360.00; 360.50] |
|
| ΔfusH | 20.04 | kJ/mol | 360.00 | NIST |
| ΔfusH | 20.53 | kJ/mol | 360.05 | NIST |
| ΔfusH | 20.04 | kJ/mol | 360.10 | NIST |
| ΔfusH | 20.04 | kJ/mol | 360.10 | NIST |
| ΔfusH | 20.39 | kJ/mol | 360.50 | NIST |
| ΔsubH | [73.20; 73.80] | kJ/mol | [287.50; 326.00] |
|
| ΔsubH | 73.80 | kJ/mol | 287.50 | NIST |
| ΔsubH | 73.30 ± 0.40 | kJ/mol | 315.50 | NIST |
| ΔsubH | 73.20 | kJ/mol | 326.00 | NIST |
| ΔsubH | 73.30 ± 0.40 | kJ/mol | 326.00 | NIST |
| ΔvapH | [49.90; 73.30] | kJ/mol | [298.15; 433.00] |
|
| ΔvapH | 73.30 | kJ/mol | 298.15 | Enthalpies of Vaporization and Sublimation of the Halogen-Substituted Aromatic Hydrocarbons at 298.15 K: Application of Solution Calorimetry Approach |
| ΔvapH | 49.90 | kJ/mol | 433.00 | NIST |
| ΔfusS | [55.70; 57.00] | J/mol×K | [360.00; 360.05] |
|
| ΔfusS | 55.70 | J/mol×K | 360.00 | NIST |
| ΔfusS | 57.00 | J/mol×K | 360.05 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [106.03; 225.45] | 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 | -5.79000e+00 | |||
| Coefficient B | 5.11800e-01 | |||
| Coefficient C | -4.09560e-04 | |||
| Coefficient D | 1.29000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 106.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 129.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 149.86 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 166.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 181.09 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 193.00 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 202.98 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 211.44 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 218.80 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 225.45 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010707; 0.0003013] | Pa×s | [360.46; 530.27] |
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 | -1.07986e+01 | |||
| Coefficient B | 1.42712e+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. | 360.46 | |||
| Temperature range, max. | 530.27 | |||
| η | 0.0010707 | Pa×s | 360.46 | Calculated Property |
| η | 0.0008793 | Pa×s | 379.33 | Calculated Property |
| η | 0.0007358 | Pa×s | 398.20 | Calculated Property |
| η | 0.0006256 | Pa×s | 417.06 | Calculated Property |
| η | 0.0005395 | Pa×s | 435.93 | Calculated Property |
| η | 0.0004710 | Pa×s | 454.80 | Calculated Property |
| η | 0.0004157 | Pa×s | 473.67 | Calculated Property |
| η | 0.0003703 | Pa×s | 492.54 | Calculated Property |
| η | 0.0003328 | Pa×s | 511.40 | Calculated Property |
| η | 0.0003013 | Pa×s | 530.27 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [359.82; 525.19] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38785e+01 | |||
| Coefficient B | -3.83251e+03 | |||
| Coefficient C | -7.78290e+01 | |||
| Temperature range, min. | 359.82 | |||
| Temperature range, max. | 525.19 | |||
| Pvap | 1.33 | kPa | 359.82 | Calculated Property |
| Pvap | 3.06 | kPa | 378.19 | Calculated Property |
| Pvap | 6.39 | kPa | 396.57 | Calculated Property |
| Pvap | 12.30 | kPa | 414.94 | Calculated Property |
| Pvap | 22.14 | kPa | 433.32 | Calculated Property |
| Pvap | 37.61 | kPa | 451.69 | Calculated Property |
| Pvap | 60.80 | kPa | 470.07 | Calculated Property |
| Pvap | 94.15 | kPa | 488.44 | Calculated Property |
| Pvap | 140.42 | kPa | 506.82 | Calculated Property |
| Pvap | 202.67 | kPa | 525.19 | Calculated Property |
| Pvap | [2.18; 100.39] | kPa | [373.15; 493.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 6.17523e+01 | |||
| Coefficient B | -8.20361e+03 | |||
| Coefficient C | -6.65907e+00 | |||
| Coefficient D | 3.22167e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 373.15 | |||
| Temperature range, max. | 493.15 | |||
| Pvap | 2.18 | kPa | 373.15 | Calculated Property |
| Pvap | 3.81 | kPa | 386.48 | Calculated Property |
| Pvap | 6.39 | kPa | 399.82 | Calculated Property |
| Pvap | 10.31 | kPa | 413.15 | Calculated Property |
| Pvap | 16.09 | kPa | 426.48 | Calculated Property |
| Pvap | 24.38 | kPa | 439.82 | Calculated Property |
| Pvap | 35.95 | kPa | 453.15 | Calculated Property |
| Pvap | 51.72 | kPa | 466.48 | Calculated Property |
| Pvap | 72.78 | kPa | 479.82 | Calculated Property |
| Pvap | 100.39 | kPa | 493.15 | Calculated Property |
| Pvap | [0.15; 92.62] | kPa | [334.00; 491.80] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.03350e+01 | |||
| Coefficient B | -1.74527e+03 | |||
| Coefficient C | -1.91230e+02 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 334.00 | |||
| Temperature range, max. | 491.80 | |||
| Pvap | 0.15 | kPa | 334.00 | Calculated Property |
| Pvap | 0.58 | kPa | 351.53 | Calculated Property |
| Pvap | 1.68 | kPa | 369.07 | Calculated Property |
| Pvap | 4.06 | kPa | 386.60 | Calculated Property |
| Pvap | 8.48 | kPa | 404.13 | Calculated Property |
| Pvap | 15.82 | kPa | 421.67 | Calculated Property |
| Pvap | 27.03 | kPa | 439.20 | Calculated Property |
| Pvap | 43.02 | kPa | 456.73 | Calculated Property |
| Pvap | 64.64 | kPa | 474.27 | Calculated Property |
| Pvap | 92.62 | kPa | 491.80 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,4-dibromo-.
Mixtures
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Improving the method of solution calorimetry for evaluation of the enthalpies of phase transitions and condensed state enthalpies of formation
- Low-Temperature Heat Capacities and Derived Thermodynamic Functions of 1,4 Dichlorobenzene, 1,4 Dibromobenzene, 1,3,5 Trichlorobenzene, and 1,3,5 Tribromobenzene
- Enthalpies of Vaporization and Sublimation of the Halogen-Substituted Aromatic Hydrocarbons at 298.15 K: Application of Solution Calorimetry Approach
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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