- InChI
- InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
- InChI Key
- AITNMTXHTIIIBB-UHFFFAOYSA-N
- Formula
- C6H4BrF
- SMILES
- Fc1ccc(Br)cc1
- Molecular Weight1
- 175.00
- Other Names
-
- 1-Fluoro-4-bromobenzene
- 1-bromo-4-fluorobenzene
- 4-Bromo-1-fluorobenzene
- 4-Bromofluorobenzene
- 4-Fluoro-1-bromobenzene
- 4-Fluorobromobenzene
- 4-Fluorophenyl bromide
- NSC 10268
- p-Fluorobromobenzene
- p-Fluorophenyl bromide
- p-bromofluorobenzene
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 0.3061 | Relay (1.0) Calculated Property | |
| ΔfG° | -78.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -86.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.99; 9.03] | eV |
|
| IE | 9.02 ± 0.02 | eV | NIST |
| IE | 8.99 ± 0.03 | eV | NIST |
| IE | 9.03 | eV | NIST |
| log10WS | -2.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.588 | Crippen Calculated Property | |
| McVol | 90.910 | ml/mol | McGowan Calculated Property |
| Pc | 4730.11 | kPa | Joback Calculated Property |
| Inp | [896.90; 947.00] |
|
|
| Inp | 940.90 | NIST | |
| Inp | 896.90 | NIST | |
| Inp | 908.00 | NIST | |
| Inp | 947.00 | NIST | |
| Tboil | [423.20; 424.50] | K |
|
| Tboil | 423.20 | K | NIST |
| Tboil | 424.50 ± 0.50 | K | NIST |
| Tc | 654.80 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value |
| Tfus | 256.45 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.331 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 44.00 | kJ/mol | 298.15 | Vaporization enthalpies of a series of the halogen-substituted fluorobenzenes |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [100.24; 223.45] | 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 | -7.89000e+00 | |||
| Coefficient B | 4.85400e-01 | |||
| Coefficient C | -3.54560e-04 | |||
| Coefficient D | 1.00500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 100.24 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 123.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 144.34 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 161.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 176.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 189.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 200.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 209.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 216.77 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 223.45 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-bromo-4-fluoro-.
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).
- IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 ChEDL chemicals 1.5.2, from Marsh, K. N.; Abramson, A.; Ambrose, D.; Morton, D. W.; Nikitin, E.; Tsonopoulos, C.; Young, C. L. Vapor-Liquid Critical Properties of Elements and Compounds. 10. Organic Compounds Containing Halogens. J. Chem. Eng. Data 2007, 52, 1509-1538.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Vaporization enthalpies of a series of the halogen-substituted fluorobenzenes
- Joback Method
- McGowan Method
- NIST Webbook
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