- InChI
- InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
- InChI Key
- QJPJQTDYNZXKQF-UHFFFAOYSA-N
- Formula
- C7H7BrO
- SMILES
- COc1ccc(Br)cc1
- Molecular Weight1
- 187.03
- CAS
- 104-92-7
- Other Names
-
- 1-bromo-4-methoxybenzene
- 4-Anisyl bromide
- 4-Bromoanisol
- 4-Bromoanisole
- 4-Methoxy-1-bromobenzene
- 4-Methoxybromobenzene
- 4-Methoxyphenyl bromide
- 4-bromomethoxybenzene
- Anisyl bromide
- NSC 8042
- anisole, p-bromo-
- p-Anisyl bromide
- p-Bromanisole
- p-Bromoanisol
- p-Bromomethoxybenzene
- p-Bromophenyl methyl ether
- p-Methoxybromobenzene
- p-Methoxyphenyl bromide
- p-bromoanisole
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (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 |
|---|---|---|---|
| ΔfH°gas | -50.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.30 ± 1.20 | kJ/mol | NIST |
| IE | [8.11; 8.49] | eV |
|
| IE | 8.13 ± 0.02 | eV | NIST |
| IE | 8.14 ± 0.03 | eV | NIST |
| IE | 8.11 | eV | NIST |
| IE | 8.40 ± 0.10 | eV | NIST |
| IE | 8.20 ± 0.15 | eV | NIST |
| IE | 8.49 | eV | NIST |
| log10WS | -3.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.458 | Crippen Calculated Property | |
| McVol | 109.100 | ml/mol | McGowan Calculated Property |
| Pc | 4316.89 | kPa | Joback Calculated Property |
| Inp | [1212.00; 1224.00] |
|
|
| Inp | 1212.00 | NIST | |
| Inp | 1212.00 | NIST | |
| Inp | 1224.00 | NIST | |
| Inp | 1212.70 | NIST | |
| I | [1706.00; 1706.00] |
|
|
| I | 1706.00 | NIST | |
| I | 1706.00 | NIST | |
| Tboil | [488.20; 496.20] | K |
|
| Tboil | 496.20 | K | NIST |
| Tboil | 488.20 | K | NIST |
| Tc | 710.29 | K | Relay (1.0) Calculated Property |
| Tfus | 282.37 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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 |
|---|---|---|---|---|
| ΔvapH | [48.90; 58.30] | kJ/mol | [298.15; 407.00] |
|
| ΔvapH | 58.30 | kJ/mol | 298.15 | Experimental and computational study on the molecular energetics of monobromoanisole isomers |
| ΔvapH | 48.90 | kJ/mol | 407.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [128.66; 286.47] | 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 | 1.06100e+01 | |||
| Coefficient B | 5.05420e-01 | |||
| Coefficient C | -2.81560e-04 | |||
| Coefficient D | 5.20000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 128.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 156.48 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 181.34 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 203.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 222.86 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 239.85 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 254.54 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 267.09 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 277.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 286.47 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0016504; 0.0002319] | Pa×s | [289.62; 497.96] |
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 | -1.10977e+01 | |||
| Coefficient B | 1.35859e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 289.62 | |||
| Temperature range, max. | 497.96 | |||
| η | 0.0016504 | Pa×s | 289.62 | Calculated Property |
| η | 0.0011663 | Pa×s | 312.77 | Calculated Property |
| η | 0.0008646 | Pa×s | 335.92 | Calculated Property |
| η | 0.0006661 | Pa×s | 359.07 | Calculated Property |
| η | 0.0005297 | Pa×s | 382.22 | Calculated Property |
| η | 0.0004324 | Pa×s | 405.36 | Calculated Property |
| η | 0.0003608 | Pa×s | 428.51 | Calculated Property |
| η | 0.0003067 | Pa×s | 451.66 | Calculated Property |
| η | 0.0002648 | Pa×s | 474.81 | Calculated Property |
| η | 0.0002319 | Pa×s | 497.96 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 102.44] | kPa | [317.90; 496.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.70026e+01 | |||
| Coefficient B | -6.26824e+03 | |||
| Coefficient C | 1.05920e+01 | |||
| Reference | Stull, 1947 | |||
| Temperature range, min. | 317.90 | |||
| Temperature range, max. | 496.00 | |||
| Pvap | 0.13 | kPa | 317.90 | Calculated Property |
| Pvap | 0.37 | kPa | 337.69 | Calculated Property |
| Pvap | 0.97 | kPa | 357.48 | Calculated Property |
| Pvap | 2.32 | kPa | 377.27 | Calculated Property |
| Pvap | 5.08 | kPa | 397.06 | Calculated Property |
| Pvap | 10.36 | kPa | 416.84 | Calculated Property |
| Pvap | 19.82 | kPa | 436.63 | Calculated Property |
| Pvap | 35.90 | kPa | 456.42 | Calculated Property |
| Pvap | 61.95 | kPa | 476.21 | Calculated Property |
| Pvap | 102.44 | kPa | 496.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-bromo-4-methoxy-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Experimental and computational study on the molecular energetics of monobromoanisole isomers
- Dilute Vapor Absorption: A New Accurate Technique for Measurement of the Limiting Activity Coefficient of Water in Hydrophobic Solvents of Lower Volatility
- Joback Method
- McGowan Method
- NIST Webbook
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