- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
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] |
|
| 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 | [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] |
|
| 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 | |||
| 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 | |||
| 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.