- InChI
- InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
- InChI Key
- WJIFKOVZNJTSGO-UHFFFAOYSA-N
- Formula
- C7H7Br
- SMILES
- Cc1cccc(Br)c1
- Molecular Weight1
- 171.03
- CAS
- 591-17-3
- Other Names
-
- 1-Bromo-3-methylbenzene
- 3-BROMOTOLUENE
- 3-Bromo-1-methylbenzene
- 3-Methyl-1-bromobenzene
- 3-Methylbromobenzene
- 5-Bromotoluene
- M-METHYLBROMOBENZENE
- M-TOLYL BROMIDE
- Toluene, m-bromo-
- m-Bromotoluene
- 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).
- 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 | 782.00 | kJ/mol | NIST |
| BasG | 752.50 | 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 | [8.60; 8.81] | eV |
|
| IE | 8.77 | eV | NIST |
| IE | 8.60 ± 0.10 | eV | NIST |
| IE | 8.81 ± 0.02 | eV | NIST |
| log10WS | -3.52 | Aq. Sol... | |
| logPoct/wat | 2.758 | Crippen Calculated Property | |
| McVol | 103.230 | ml/mol | McGowan Calculated Property |
| Pc | 4414.96 | kPa | Joback Calculated Property |
| Inp | [169.00; 1095.00] |
|
|
| Inp | 1055.00 | NIST | |
| Inp | 1095.00 | NIST | |
| Inp | 1018.70 | NIST | |
| Inp | 1033.00 | NIST | |
| Inp | 1033.00 | NIST | |
| Inp | 1043.00 | NIST | |
| Inp | 169.00 | NIST | |
| Inp | 169.00 | NIST | |
| Inp | 1018.70 | NIST | |
| Inp | 1033.00 | NIST | |
| I | [1498.00; 1498.00] |
|
|
| I | 1498.00 | NIST | |
| I | 1498.00 | NIST | |
| I | 1498.00 | NIST | |
| Tboil | [456.90; 457.45] | K |
|
| Tboil | 456.90 | K | NIST |
| Tboil | 457.45 ± 0.40 | K | NIST |
| Tboil | 457.16 ± 0.25 | K | NIST |
| Tc | 691.11 | K | Joback Calculated Property |
| Tfus | [233.22; 235.01] | K |
|
| Tfus | 233.22 | K | Aq. Sol... |
| Tfus | 235.01 ± 0.06 | K | NIST |
| Tfus | 234.75 ± 1.00 | 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] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 170 180 190 200 210 220 230 500 550 600 650 | ||||
| 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] |
|
|
T(K) Dynamic viscosity (Pa×s) 5.00e-4 1.00e-3 1.50e-3 2.00e-3 300 350 400 450 | ||||
| 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 | [47.70; 49.40] | kJ/mol | [310.50; 404.00] |
|
| ΔvapH | 49.40 | kJ/mol | 310.50 | NIST |
| ΔvapH | 48.30 | kJ/mol | 372.00 | NIST |
| ΔvapH | 47.70 | kJ/mol | 404.00 | NIST |
| Pvap | [0.02; 0.21] | kPa | [274.20; 308.20] |
|
|
T(K) Vapor pressure (kPa) 0.05 0.1 0.15 0.2 280 290 300 | ||||
| Pvap | 0.02 | kPa | 274.20 | Thermoc... |
| Pvap | 0.02 | kPa | 276.20 | Thermoc... |
| Pvap | 0.03 | kPa | 278.20 | Thermoc... |
| Pvap | 0.03 | kPa | 278.30 | Thermoc... |
| Pvap | 0.03 | kPa | 279.20 | Thermoc... |
| Pvap | 0.03 | kPa | 280.30 | Thermoc... |
| Pvap | 0.04 | kPa | 281.30 | Thermoc... |
| Pvap | 0.04 | kPa | 282.20 | Thermoc... |
| Pvap | 0.04 | kPa | 282.50 | Thermoc... |
| Pvap | 0.04 | kPa | 284.20 | Thermoc... |
| Pvap | 0.04 | kPa | 284.20 | Thermoc... |
| Pvap | 0.05 | kPa | 287.20 | Thermoc... |
| Pvap | 0.05 | kPa | 287.30 | Thermoc... |
| Pvap | 0.07 | kPa | 290.20 | Thermoc... |
| Pvap | 0.07 | kPa | 290.40 | Thermoc... |
| Pvap | 0.08 | kPa | 293.20 | Thermoc... |
| Pvap | 0.09 | kPa | 293.60 | Thermoc... |
| Pvap | 0.10 | kPa | 296.20 | Thermoc... |
| Pvap | 0.10 | kPa | 296.70 | Thermoc... |
| Pvap | 0.12 | kPa | 299.20 | Thermoc... |
| Pvap | 0.13 | kPa | 299.80 | Thermoc... |
| Pvap | 0.15 | kPa | 302.20 | Thermoc... |
| Pvap | 0.15 | kPa | 302.80 | Thermoc... |
| Pvap | 0.18 | kPa | 305.20 | Thermoc... |
| Pvap | 0.21 | kPa | 308.20 | Thermoc... |
| Pvap | 0.21 | kPa | 308.20 | Thermoc... |
| Pvap | 0.21 | kPa | 308.20 | Thermoc... |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [334.48; 487.77] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.40399e+01 | |||
| Coefficient B | -3.66259e+03 | |||
| Coefficient C | -6.81540e+01 | |||
| Temperature range, min. | 334.48 | |||
| Temperature range, max. | 487.77 | |||
|
T(K) Vapor pressure (kPa) 0 50 100 150 200 350 400 450 | ||||
| Pvap | 1.33 | kPa | 334.48 | Calculated Property |
| Pvap | 3.05 | kPa | 351.51 | Calculated Property |
| Pvap | 6.34 | kPa | 368.54 | Calculated Property |
| Pvap | 12.20 | kPa | 385.58 | Calculated Property |
| Pvap | 21.95 | kPa | 402.61 | Calculated Property |
| Pvap | 37.32 | kPa | 419.64 | Calculated Property |
| Pvap | 60.41 | kPa | 436.67 | Calculated Property |
| Pvap | 93.72 | kPa | 453.71 | Calculated Property |
| Pvap | 140.08 | kPa | 470.74 | Calculated Property |
| Pvap | 202.65 | kPa | 487.77 | Calculated Property |
| Pvap | [0.66; 15.76] | kPa | [314.15; 384.15] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 2.85536e+02 | |||
| Coefficient B | -1.67231e+04 | |||
| Coefficient C | -4.10880e+01 | |||
| Coefficient D | 3.57145e-05 | |||
| Temperature range, min. | 314.15 | |||
| Temperature range, max. | 384.15 | |||
|
T(K) Vapor pressure (kPa) 0 2 4 6 8 10 12 14 16 320 340 360 380 | ||||
| Pvap | 0.66 | kPa | 314.15 | Calculated Property |
| Pvap | 1.04 | kPa | 321.93 | Calculated Property |
| Pvap | 1.58 | kPa | 329.71 | Calculated Property |
| Pvap | 2.36 | kPa | 337.48 | Calculated Property |
| Pvap | 3.41 | kPa | 345.26 | Calculated Property |
| Pvap | 4.82 | kPa | 353.04 | Calculated Property |
| Pvap | 6.66 | kPa | 360.82 | Calculated Property |
| Pvap | 9.03 | kPa | 368.59 | Calculated Property |
| Pvap | 12.03 | kPa | 376.37 | Calculated Property |
| Pvap | 15.76 | kPa | 384.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-bromo-3-methyl-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Thermochemistry of Halogen-Substituted Methylbenzenes
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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