- InChI
- InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
- InChI Key
- QSSXJPIWXQTSIX-UHFFFAOYSA-N
- Formula
- C7H7Br
- SMILES
- Cc1ccccc1Br
- Molecular Weight1
- 171.03
- CAS
- 95-46-5
- Other Names
-
- 1-Bromo-2-methylbenzene
- 1-Methyl-2-bromobenzene
- 2-BROMOTOLUENE
- 2-Bromo-1-methylbenzene
- 2-Methylbromobenzene
- 2-Tolyl bromide
- NSC 6532
- O-METHYLBROMOBENZENE
- O-TOLYLBROMIDE
- Toluene, o-bromo-
- o-Bromotoluene
- o-Methylphenyl bromide
- o-Tolyl bromide
- o-bromomethylbenzene
- toluene, 2-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).
- 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).
- 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).
- 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 |
|---|---|---|---|
| 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 |
| ΔfusH° | 12.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.55 | kJ/mol | Joback Calculated Property |
| IE | [8.53; 8.85] | eV |
|
| IE | 8.56 ± 0.03 | eV | NIST |
| IE | 8.53 | eV | NIST |
| IE | 8.60 ± 0.10 | eV | NIST |
| IE | 8.78 ± 0.01 | eV | NIST |
| IE | 8.85 | eV | NIST |
| log10WS | [-2.23; -2.23] |
|
|
| log10WS | -2.23 | Aq. Sol... | |
| log10WS | -2.23 | 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 | [171.00; 1053.73] |
|
|
| Inp | 1053.73 | NIST | |
| Inp | 1032.58 | NIST | |
| Inp | 1042.66 | NIST | |
| Inp | 1016.90 | NIST | |
| Inp | 1022.72 | NIST | |
| Inp | 1027.31 | NIST | |
| Inp | 1031.98 | NIST | |
| Inp | 1033.00 | NIST | |
| Inp | 1029.00 | NIST | |
| Inp | 1020.00 | NIST | |
| Inp | 1012.00 | NIST | |
| Inp | 1037.00 | NIST | |
| Inp | 1037.00 | NIST | |
| Inp | Outlier 171.00 | NIST | |
| Inp | 1016.90 | NIST | |
| Inp | 1029.00 | NIST | |
| Inp | 1053.73 | NIST | |
| Inp | Outlier 171.00 | NIST | |
| Inp | 1037.00 | NIST | |
| I | [1431.71; 1483.00] |
|
|
| I | 1432.76 | NIST | |
| I | 1431.71 | NIST | |
| I | 1449.23 | NIST | |
| I | 1437.45 | NIST | |
| I | 1483.00 | NIST | |
| Tboil | [454.15; 454.90] | K |
|
| Tboil | 454.15 | K | KDB |
| Tboil | 454.90 | K | NIST |
| Tboil | 454.65 ± 0.40 | K | NIST |
| Tboil | 454.55 ± 0.25 | K | NIST |
| Tboil | 454.60 ± 0.50 | K | NIST |
| Tboil | 454.60 ± 0.50 | K | NIST |
| Tboil | 454.60 ± 0.50 | K | NIST |
| Tboil | 454.60 ± 0.50 | K | NIST |
| Tboil | 454.90 ± 0.25 | K | NIST |
| Tboil | 454.15 ± 0.50 | K | NIST |
| Tc | 691.11 | K | Joback Calculated Property |
| Tfus | [245.05; 246.55] | K |
|
| Tfus | 245.55 | K | Aq. Sol... |
| Tfus | 245.40 ± 0.02 | K | NIST |
| Tfus | 246.34 ± 0.06 | K | NIST |
| Tfus | 246.55 ± 1.00 | K | NIST |
| Tfus | 245.05 ± 0.15 | 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 |
| ΔvapH | [45.30; 52.60] | kJ/mol | [310.50; 435.50] |
|
| ΔvapH | 48.80 | kJ/mol | 310.50 | NIST |
| ΔvapH | 52.60 | kJ/mol | 376.00 | NIST |
| ΔvapH | 47.20 | kJ/mol | 388.50 | NIST |
| ΔvapH | 45.30 | kJ/mol | 435.50 | NIST |
| Pvap | [0.05; 0.40] | kPa | [281.20; 313.10] |
|
| Pvap | 0.05 | kPa | 281.20 | Thermoc... |
| Pvap | 0.06 | kPa | 284.20 | Thermoc... |
| Pvap | 0.07 | kPa | 285.20 | Thermoc... |
| Pvap | 0.08 | kPa | 287.20 | Thermoc... |
| Pvap | 0.08 | kPa | 287.20 | Thermoc... |
| Pvap | 0.09 | kPa | 290.20 | Thermoc... |
| Pvap | 0.11 | kPa | 293.20 | Thermoc... |
| Pvap | 0.14 | kPa | 296.20 | Thermoc... |
| Pvap | 0.17 | kPa | 299.20 | Thermoc... |
| Pvap | 0.21 | kPa | 302.20 | Thermoc... |
| Pvap | 0.25 | kPa | 305.20 | Thermoc... |
| Pvap | 0.30 | kPa | 308.20 | Thermoc... |
| Pvap | 0.30 | kPa | 308.20 | Thermoc... |
| Pvap | 0.30 | kPa | 308.20 | Thermoc... |
| Pvap | 0.29 | kPa | 308.20 | Thermoc... |
| Pvap | 0.39 | kPa | 313.10 | Thermoc... |
| Pvap | 0.40 | kPa | 313.10 | Thermoc... |
| Pvap | 0.39 | kPa | 313.10 | Thermoc... |
| Pvap | 0.39 | kPa | 313.10 | Thermoc... |
| Pvap | 0.39 | kPa | 313.10 | Thermoc... |
| Pvap | 0.39 | kPa | 313.10 | Thermoc... |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 332.20 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [332.88; 485.27] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.40569e+01 | |||
| Coefficient B | -3.65275e+03 | |||
| Coefficient C | -6.75980e+01 | |||
| Temperature range, min. | 332.88 | |||
| Temperature range, max. | 485.27 | |||
| Pvap | 1.33 | kPa | 332.88 | Calculated Property |
| Pvap | 3.05 | kPa | 349.81 | Calculated Property |
| Pvap | 6.34 | kPa | 366.74 | Calculated Property |
| Pvap | 12.19 | kPa | 383.68 | Calculated Property |
| Pvap | 21.93 | kPa | 400.61 | Calculated Property |
| Pvap | 37.29 | kPa | 417.54 | Calculated Property |
| Pvap | 60.37 | kPa | 434.47 | Calculated Property |
| Pvap | 93.67 | kPa | 451.41 | Calculated Property |
| Pvap | 140.04 | kPa | 468.34 | Calculated Property |
| Pvap | 202.64 | kPa | 485.27 | Calculated Property |
| Pvap | [0.39; 17.44] | kPa | [305.15; 385.15] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.33837e+02 | |||
| Coefficient B | -1.05118e+04 | |||
| Coefficient C | -1.77738e+01 | |||
| Coefficient D | 1.43820e-05 | |||
| Temperature range, min. | 305.15 | |||
| Temperature range, max. | 385.15 | |||
| Pvap | 0.39 | kPa | 305.15 | Calculated Property |
| Pvap | 0.66 | kPa | 314.04 | Calculated Property |
| Pvap | 1.10 | kPa | 322.93 | Calculated Property |
| Pvap | 1.77 | kPa | 331.82 | Calculated Property |
| Pvap | 2.76 | kPa | 340.71 | Calculated Property |
| Pvap | 4.17 | kPa | 349.59 | Calculated Property |
| Pvap | 6.16 | kPa | 358.48 | Calculated Property |
| Pvap | 8.90 | kPa | 367.37 | Calculated Property |
| Pvap | 12.57 | kPa | 376.26 | Calculated Property |
| Pvap | 17.44 | kPa | 385.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-bromo-2-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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