- InChI
- InChI=1S/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
- InChI Key
- JYAQYXOVOHJRCS-UHFFFAOYSA-N
- Formula
- C8H7BrO
- SMILES
- CC(=O)c1cccc(Br)c1
- Molecular Weight1
- 199.04
- CAS
- 2142-63-4
- Other Names
-
- 1-acetyl-3-bromobenzene
- 3'-bromoacetophenone
- 3-bromoacetophenone
- Acetophenone, 3'-bromo-
- acetophenone, 3-bromo-
- m-bromoacetophenone
- m-bromophenyl methyl ketone
- 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).
- 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 | 0.4267 | Relay (1.0) Calculated Property | |
| ΔfG° | 4.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -92.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.60 ± 0.10 | eV | NIST |
| log10WS | -2.90 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.652 | Crippen Calculated Property | |
| McVol | 118.890 | ml/mol | McGowan Calculated Property |
| Pc | 4227.54 | kPa | Joback Calculated Property |
| Inp | [1310.40; 1375.50] |
|
|
| Inp | 1310.40 | NIST | |
| Inp | 1375.50 | NIST | |
| Inp | 1310.40 | NIST | |
| Tboil | 514.59 | K | Relay (1.0) Calculated Property |
| Tc | 760.56 | K | Relay (1.0) Calculated Property |
| Tfus | 280.50 ± 0.50 | K | NIST |
| Vc | 0.425 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 66.60 | kJ/mol | 298.15 | Calorimetric study of bromoacetophenone isomers |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [404.00; 404.20] | K | [2.10; 2.10] |
|
| Tboilr | 404.20 | K | 2.10 | NIST |
| Tboilr | 404.00 | K | 2.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [135.40; 308.58] | 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 | -8.44000e+00 | |||
| Coefficient B | 6.35620e-01 | |||
| Coefficient C | -4.28260e-04 | |||
| Coefficient D | 1.09660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 135.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 167.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 195.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 220.39 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 241.51 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 259.59 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 275.00 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 288.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 299.14 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 308.58 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0046176; 0.0003068] | Pa×s | [280.50; 541.85] |
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 | -1.09995e+01 | |||
| Coefficient B | 1.57685e+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. | 280.50 | |||
| Temperature range, max. | 541.85 | |||
| η | 0.0046176 | Pa×s | 280.50 | Calculated Property |
| η | 0.0027250 | Pa×s | 309.54 | Calculated Property |
| η | 0.0017604 | Pa×s | 338.58 | Calculated Property |
| η | 0.0012186 | Pa×s | 367.62 | Calculated Property |
| η | 0.0008902 | Pa×s | 396.66 | Calculated Property |
| η | 0.0006787 | Pa×s | 425.70 | Calculated Property |
| η | 0.0005358 | Pa×s | 454.73 | Calculated Property |
| η | 0.0004351 | Pa×s | 483.77 | Calculated Property |
| η | 0.0003618 | Pa×s | 512.81 | Calculated Property |
| η | 0.0003068 | Pa×s | 541.85 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethanone, 1-(3-bromophenyl)-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Calorimetric study of bromoacetophenone isomers
- Joback Method
- McGowan Method
- NIST Webbook
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