- 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-Bromo-4-methylbenzene
- 1-Methyl-4-bromobenzene
- 4-BROMOTOLUENE
- 4-Bromo-1-methylbenzene
- 4-Methyl-1-bromobenzene
- 4-Methylbromobenzene
- 4-Methylphenyl bromide
- 4-Tolyl bromide
- NSC 6531
- P-METHYLBROMOBENZENE
- P-TOLYL BROMIDE
- Parabromotoluene
- Toluene, p-bromo-
- p-Bromotoluene
- p-Methylphenyl bromide
- toluene, 4-bromo-
- 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 |
|---|---|---|---|
| PAff | 775.30 | kJ/mol | NIST |
| BasG | 745.80 | kJ/mol | NIST |
| ΔfG° | 125.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 63.58 | kJ/mol | Joback Calculated Property |
| ΔfH°liquid | 12.00 | kJ/mol | NIST |
| ΔfusH° | 12.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.55 | kJ/mol | Joback 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. Sol... | |
| log10WS | -3.19 | Estimat... | |
| 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 | Outlier 170.00 | NIST | |
| Inp | 1042.00 | 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 | 691.11 | K | Joback Calculated Property |
| Tfus | [298.00; 301.30] | K |
|
| Tfus | 299.85 | K | KDB |
| Tfus | 300.65 | K | Aq. Sol... |
| Tfus | 301.30 | K | Thermoc... |
| 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 | 0.382 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [173.28; 225.84] | J/mol×K | [457.38; 691.11] |
|
| Cp,gas | 173.28 | J/mol×K | 457.38 | Joback Calculated Property |
| Cp,gas | 183.69 | J/mol×K | 496.33 | Joback Calculated Property |
| Cp,gas | 193.39 | J/mol×K | 535.29 | Joback Calculated Property |
| Cp,gas | 202.41 | J/mol×K | 574.24 | Joback Calculated Property |
| Cp,gas | 210.80 | J/mol×K | 613.20 | Joback Calculated Property |
| Cp,gas | 218.60 | J/mol×K | 652.15 | Joback Calculated Property |
| Cp,gas | 225.84 | J/mol×K | 691.11 | Joback Calculated Property |
| η | [0.0003042; 0.0020771] | Pa×s | [267.39; 457.38] |
|
| η | 0.0020771 | Pa×s | 267.39 | Joback Calculated Property |
| η | 0.0012729 | Pa×s | 299.06 | Joback Calculated Property |
| η | 0.0008568 | Pa×s | 330.72 | Joback Calculated Property |
| η | 0.0006180 | Pa×s | 362.38 | Joback Calculated Property |
| η | 0.0004698 | Pa×s | 394.05 | Joback Calculated Property |
| η | 0.0003720 | Pa×s | 425.72 | Joback Calculated Property |
| η | 0.0003042 | Pa×s | 457.38 | Joback Calculated Property |
| 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 |
|---|---|---|---|---|
| Pvap | [0.17; 202.63] | kPa | [299.95; 488.38] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| 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 Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 3.29084e+01 | |||
| Coefficient B | -6.26224e+03 | |||
| Coefficient C | -2.39126e+00 | |||
| Coefficient D | 1.93939e-07 | |||
| 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 |
Similar Compounds
Find more compounds similar to Benzene, 1-bromo-4-methyl-.
Sources
- KDB Vapor Pressure Data
- 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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