- InChI
- InChI=1S/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5H
- InChI Key
- AQIHMSVIAGNIDM-UHFFFAOYSA-N
- Formula
- C7H5BrO
- SMILES
- O=C(Br)c1ccccc1
- Molecular Weight1
- 185.02
- CAS
- 618-32-6
- 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).
- ΔfH°liquid : Liquid phase 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).
- Pvap : Vapor pressure (kPa).
- γ : Surface Tension (N/m).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.4348 | Relay (1.0) Calculated Property | |
| ΔfG° | 5.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -48.50 ± 6.30 | kJ/mol | NIST |
| ΔfH°liquid | -107.30 ± 0.71 | kJ/mol | NIST |
| ΔfusH° | 14.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.60 ± 6.30 | kJ/mol | NIST |
| IE | [9.20; 9.80] | eV |
|
| IE | 9.20 | eV | NIST |
| IE | 9.65 | eV | NIST |
| IE | 9.80 | eV | NIST |
| log10WS | -2.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.222 | Crippen Calculated Property | |
| McVol | 104.800 | ml/mol | McGowan Calculated Property |
| Pc | 4910.80 | kPa | Joback Calculated Property |
| Tboil | [491.50; 491.70] | K |
|
| Tboil | 491.70 | K | NIST |
| Tboil | 491.50 ± 0.50 | K | NIST |
| Tc | 737.76 | K | Relay (1.0) Calculated Property |
| Tfus | [249.00; 249.15] | K |
|
| Tfus | 249.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 249.00 | K | NIST |
| Vc | 0.374 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 52.30 | kJ/mol | 406.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 322.00 ± 1.00 | K | 0.01 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [111.63; 260.03] | 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 | -2.18300e+01 | |||
| Coefficient B | 6.00100e-01 | |||
| Coefficient C | -4.40900e-04 | |||
| Coefficient D | 1.22660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 111.63 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 140.72 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 165.75 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 187.12 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 205.21 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 220.40 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 233.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 243.67 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 252.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 260.03 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0081564; 0.0003208] | Pa×s | [249.07; 524.84] |
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 | -1.09675e+01 | |||
| Coefficient B | 1.53395e+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. | 249.07 | |||
| Temperature range, max. | 524.84 | |||
| η | 0.0081564 | Pa×s | 249.07 | Calculated Property |
| η | 0.0041545 | Pa×s | 279.72 | Calculated Property |
| η | 0.0024176 | Pa×s | 310.36 | Calculated Property |
| η | 0.0015506 | Pa×s | 341.00 | Calculated Property |
| η | 0.0010701 | Pa×s | 371.64 | Calculated Property |
| η | 0.0007815 | Pa×s | 402.28 | Calculated Property |
| η | 0.0005966 | Pa×s | 432.92 | Calculated Property |
| η | 0.0004720 | Pa×s | 463.56 | Calculated Property |
| η | 0.0003845 | Pa×s | 494.20 | Calculated Property |
| η | 0.0003208 | Pa×s | 524.84 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [363.09; 522.13] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.57483e+01 | |||
| Coefficient B | -5.10834e+03 | |||
| Coefficient C | -3.26770e+01 | |||
| Temperature range, min. | 363.09 | |||
| Temperature range, max. | 522.13 | |||
| Pvap | 1.33 | kPa | 363.09 | Calculated Property |
| Pvap | 2.92 | kPa | 380.76 | Calculated Property |
| Pvap | 5.94 | kPa | 398.43 | Calculated Property |
| Pvap | 11.31 | kPa | 416.10 | Calculated Property |
| Pvap | 20.34 | kPa | 433.77 | Calculated Property |
| Pvap | 34.81 | kPa | 451.45 | Calculated Property |
| Pvap | 57.04 | kPa | 469.12 | Calculated Property |
| Pvap | 89.94 | kPa | 486.79 | Calculated Property |
| Pvap | 137.07 | kPa | 504.46 | Calculated Property |
| Pvap | 202.64 | kPa | 522.13 | Calculated Property |
| Pvap | [0.13; 101.24] | kPa | [320.00; 491.70] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.57800e+01 | |||
| Coefficient B | -5.14067e+03 | |||
| Coefficient C | -3.11700e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 320.00 | |||
| Temperature range, max. | 491.70 | |||
| Pvap | 0.13 | kPa | 320.00 | Calculated Property |
| Pvap | 0.40 | kPa | 339.08 | Calculated Property |
| Pvap | 1.06 | kPa | 358.16 | Calculated Property |
| Pvap | 2.52 | kPa | 377.23 | Calculated Property |
| Pvap | 5.48 | kPa | 396.31 | Calculated Property |
| Pvap | 11.03 | kPa | 415.39 | Calculated Property |
| Pvap | 20.77 | kPa | 434.47 | Calculated Property |
| Pvap | 36.93 | kPa | 453.54 | Calculated Property |
| Pvap | 62.50 | kPa | 472.62 | Calculated Property |
| Pvap | 101.24 | kPa | 491.70 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.05; 0.02] | N/m | [249.15; 492.15] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 8.40091e-02 | |||
| Coefficient B | -1.39700e-04 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 249.15 | |||
| Temperature range, max. | 492.15 | |||
| γ | 0.05 | N/m | 249.15 | Calculated Property |
| γ | 0.05 | N/m | 276.15 | Calculated Property |
| γ | 0.04 | N/m | 303.15 | Calculated Property |
| γ | 0.04 | N/m | 330.15 | Calculated Property |
| γ | 0.03 | N/m | 357.15 | Calculated Property |
| γ | 0.03 | N/m | 384.15 | Calculated Property |
| γ | 0.03 | N/m | 411.15 | Calculated Property |
| γ | 0.02 | N/m | 438.15 | Calculated Property |
| γ | 0.02 | N/m | 465.15 | Calculated Property |
| γ | 0.02 | N/m | 492.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoyl bromide.
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).
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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