- InChI
- InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
- InChI Key
- ZBTMRBYMKUEVEU-UHFFFAOYSA-N
- Formula
- C7H7Br
- SMILES
- Cc1ccc(Br)cc1
- Molecular Weight1
- 171.03
- CAS
- 106-38-7
- Other Names
-
- 1-Methyl-4-bromobenzene
- 1-bromo-4-methylbenzene
- 4-Bromo-1-methylbenzene
- 4-Methyl-1-bromobenzene
- 4-Methylbromobenzene
- 4-Tolyl bromide
- 4-bromotoluene
- 4-methylphenyl bromide
- NSC 6531
- Parabromotoluene
- p-Methylbromobenzene
- p-Methylphenyl bromide
- p-bromotoluene
- p-tolyl bromide
- toluene, 4-bromo-
- toluene, p-bromo-
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- ΔfusH : Enthalpy of fusion 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).
- NFPA Fire : NFPA Fire Rating.
- NFPA Health : NFPA Health Rating.
- 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).
- 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 | 0.3185 | Relay (1.0) Calculated Property | |
| PAff | 775.30 | kJ/mol | NIST |
| BasG | 745.80 | kJ/mol | NIST |
| ΔfG° | 125.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 77.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | 12.00 | kJ/mol | NIST |
| ΔfusH° | 12.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.42; 8.76] | eV |
|
| IE | 8.68 ± 0.02 | eV | NIST |
| IE | Outlier 8.42 | eV | NIST |
| IE | 8.68 ± 0.01 | eV | NIST |
| IE | 8.67 | eV | NIST |
| IE | 8.70 ± 0.10 | eV | NIST |
| IE | 8.71 | eV | NIST |
| IE | 8.67 ± 0.02 | eV | NIST |
| IE | 8.76 | eV | NIST |
| log10WS | [-3.19; -3.19] |
|
|
| log10WS | -3.19 | Aq. Solubility Prediction | |
| log10WS | -3.19 | Estimated Solubility | |
| logPoct/wat | 2.758 | Crippen Calculated Property | |
| McVol | 103.230 | ml/mol | McGowan Calculated Property |
| NFPA Fire | 2 | KDB | |
| NFPA Health | 2 | KDB | |
| Pc | 4414.96 | kPa | Joback Calculated Property |
| Inp | [170.00; 1096.30] |
|
|
| Inp | 1094.00 | NIST | |
| Inp | 1096.30 | NIST | |
| Inp | 1042.00 | NIST | |
| Inp | 1042.00 | NIST | |
| Inp | 170.00 | NIST | |
| Inp | 170.00 | NIST | |
| Inp | 1094.00 | NIST | |
| Inp | 1042.00 | NIST | |
| I | [1493.00; 1493.00] |
|
|
| I | 1493.00 | NIST | |
| I | 1493.00 | NIST | |
| Tboil | [456.15; 458.15] | K |
|
| Tboil | 458.15 | K | KDB |
| Tboil | 457.50 | K | NIST |
| Tboil | 457.70 ± 0.50 | K | NIST |
| Tboil | 456.95 ± 0.50 | K | NIST |
| Tboil | 456.15 ± 2.00 | K | NIST |
| Tc | 676.90 | K | Relay (1.0) Calculated Property |
| Tfus | [298.00; 301.30] | K |
|
| Tfus | 301.30 | K | Thermochemistry of Halogen-Substituted Methylbenzenes |
| Tfus | 299.85 | K | KDB |
| Tfus | 300.65 | K | Aq. Solubility Prediction |
| Tfus | Outlier 298.00 ± 0.02 | K | NIST |
| Tfus | 299.73 ± 0.06 | K | NIST |
| Tfus | 299.95 ± 1.00 | K | NIST |
| Tfus | 300.00 ± 1.50 | K | NIST |
| Tfus | 300.15 ± 1.50 | K | NIST |
| Tfus | 301.15 ± 0.60 | K | NIST |
| Tfus | 301.00 ± 1.20 | K | NIST |
| Tfus | 301.00 ± 1.20 | K | NIST |
| Vc | 0.375 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [15.13; 15.13] | kJ/mol | [301.20; 301.20] |
|
| ΔfusH | 15.13 | kJ/mol | 301.20 | NIST |
| ΔfusH | 15.13 | kJ/mol | 301.20 | NIST |
| ΔvapH | [45.80; 55.30] | kJ/mol | [372.50; 440.50] |
|
| ΔvapH | 55.30 | kJ/mol | 372.50 | NIST |
| ΔvapH | 47.10 | kJ/mol | 389.00 | NIST |
| ΔvapH | 45.80 | kJ/mol | 440.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [113.26; 267.97] | 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 | -1.48900e+01 | |||
| Coefficient B | 5.68620e-01 | |||
| Coefficient C | -3.92560e-04 | |||
| Coefficient D | 1.06800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 113.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 141.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 166.84 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 188.50 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 207.20 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 223.26 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 237.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 248.85 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 259.05 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 267.97 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012483; 0.0002622] | Pa×s | [300.48; 483.99] |
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 | -1.08011e+01 | |||
| Coefficient B | 1.23650e+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. | 300.48 | |||
| Temperature range, max. | 483.99 | |||
| η | 0.0012483 | Pa×s | 300.48 | Calculated Property |
| η | 0.0009610 | Pa×s | 320.87 | Calculated Property |
| η | 0.0007634 | Pa×s | 341.26 | Calculated Property |
| η | 0.0006223 | Pa×s | 361.65 | Calculated Property |
| η | 0.0005185 | Pa×s | 382.04 | Calculated Property |
| η | 0.0004401 | Pa×s | 402.43 | Calculated Property |
| η | 0.0003795 | Pa×s | 422.82 | Calculated Property |
| η | 0.0003317 | Pa×s | 443.21 | Calculated Property |
| η | 0.0002934 | Pa×s | 463.60 | Calculated Property |
| η | 0.0002622 | Pa×s | 483.99 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.17; 202.63] | kPa | [299.95; 488.38] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.40457e+01 | |||
| Coefficient B | -3.66881e+03 | |||
| Coefficient C | -6.83350e+01 | |||
| Temperature range, min. | 299.95 | |||
| Temperature range, max. | 488.38 | |||
| Pvap | 0.17 | kPa | 299.95 | Calculated Property |
| Pvap | 0.62 | kPa | 320.89 | Calculated Property |
| Pvap | 1.88 | kPa | 341.82 | Calculated Property |
| Pvap | 4.88 | kPa | 362.76 | Calculated Property |
| Pvap | 11.16 | kPa | 383.70 | Calculated Property |
| Pvap | 23.02 | kPa | 404.63 | Calculated Property |
| Pvap | 43.63 | kPa | 425.57 | Calculated Property |
| Pvap | 77.04 | kPa | 446.51 | Calculated Property |
| Pvap | 128.15 | kPa | 467.44 | Calculated Property |
| Pvap | 202.63 | kPa | 488.38 | Calculated Property |
| Pvap | [0.20; 4369.60] | kPa | [299.95; 699.00] |
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 | 3.29084e+01 | |||
| Coefficient B | -6.26224e+03 | |||
| Coefficient C | -2.39126e+00 | |||
| Coefficient D | 1.93939e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 299.95 | |||
| Temperature range, max. | 699.00 | |||
| Pvap | 0.20 | kPa | 299.95 | Calculated Property |
| Pvap | 2.17 | kPa | 344.29 | Calculated Property |
| Pvap | 13.01 | kPa | 388.63 | Calculated Property |
| Pvap | 52.70 | kPa | 432.97 | Calculated Property |
| Pvap | 161.25 | kPa | 477.31 | Calculated Property |
| Pvap | 401.15 | kPa | 521.64 | Calculated Property |
| Pvap | 853.25 | kPa | 565.98 | Calculated Property |
| Pvap | 1607.80 | kPa | 610.32 | Calculated Property |
| Pvap | 2753.77 | kPa | 654.66 | Calculated Property |
| Pvap | 4369.60 | kPa | 699.00 | Calculated Property |
| Pvap | [0.11; 103.37] | kPa | [283.40; 457.70] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.93527e+01 | |||
| Coefficient B | -8.09614e+03 | |||
| Coefficient C | 9.25230e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 283.40 | |||
| Temperature range, max. | 457.70 | |||
| Pvap | 0.11 | kPa | 283.40 | Calculated Property |
| Pvap | 0.32 | kPa | 302.77 | Calculated Property |
| Pvap | 0.84 | kPa | 322.13 | Calculated Property |
| Pvap | 2.01 | kPa | 341.50 | Calculated Property |
| Pvap | 4.46 | kPa | 360.87 | Calculated Property |
| Pvap | 9.27 | kPa | 380.23 | Calculated Property |
| Pvap | 18.20 | kPa | 399.60 | Calculated Property |
| Pvap | 33.92 | kPa | 418.97 | Calculated Property |
| Pvap | 60.43 | kPa | 438.33 | Calculated Property |
| Pvap | 103.37 | kPa | 457.70 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-bromo-4-methyl-.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Thermochemistry of Halogen-Substituted Methylbenzenes
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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