- InChI
- InChI=1S/C9H11Br/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
- InChI Key
- RRTLQRYOJOSPEA-UHFFFAOYSA-N
- Formula
- C9H11Br
- SMILES
- Cc1cc(C)c(Br)c(C)c1
- Molecular Weight1
- 199.09
- CAS
- 576-83-0
- Other Names
-
- 1-Bromo-2,4,6-trimethylbenzene
- 2,4,6-Trimethylbromobenzene
- 2,4,6-Trimethylphenyl bromide
- 2-Bromo-1,3,5-trimethylbenzene
- 2-Bromomesitylene
- Bromomesitylene
- Mesityl bromide
- Mesitylene, 2-bromo-
- NSC 8064
- ω : Acentric Factor.
- 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).
- 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.
- 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 |
|---|---|---|---|
| ω | 0.4013 | Relay (1.0) Calculated Property | |
| ΔfG° | 122.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 15.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.374 | Crippen Calculated Property | |
| McVol | 131.410 | ml/mol | McGowan Calculated Property |
| Pc | 3352.86 | kPa | Joback Calculated Property |
| Inp | [1239.50; 1254.00] |
|
|
| Inp | 1254.00 | NIST | |
| Inp | 1239.50 | NIST | |
| Tboil | [498.00; 498.20] | K |
|
| Tboil | 498.20 | K | NIST |
| Tboil | 498.00 | K | NIST |
| Tc | 714.85 | K | Relay (1.0) Calculated Property |
| Tfus | 275.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.481 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [379.20; 382.00] | K | [2.10; 2.70] |
|
| Tboilr | 379.20 | K | 2.10 | NIST |
| Tboilr | 382.00 ± 1.00 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [160.79; 365.07] | 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 | 1.18900e+01 | |||
| Coefficient B | 6.39660e-01 | |||
| Coefficient C | -3.67280e-04 | |||
| Coefficient D | 8.08000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 160.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 195.80 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 227.13 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 255.05 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 279.80 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 301.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 320.84 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 337.64 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 352.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 365.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0023496; 0.0002454] | Pa×s | [275.15; 519.25] |
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 | -1.08592e+01 | |||
| Coefficient B | 1.32230e+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. | 275.15 | |||
| Temperature range, max. | 519.25 | |||
| η | 0.0023496 | Pa×s | 275.15 | Calculated Property |
| η | 0.0015266 | Pa×s | 302.27 | Calculated Property |
| η | 0.0010649 | Pa×s | 329.39 | Calculated Property |
| η | 0.0007846 | Pa×s | 356.52 | Calculated Property |
| η | 0.0006037 | Pa×s | 383.64 | Calculated Property |
| η | 0.0004808 | Pa×s | 410.76 | Calculated Property |
| η | 0.0003939 | Pa×s | 437.88 | Calculated Property |
| η | 0.0003303 | Pa×s | 465.00 | Calculated Property |
| η | 0.0002824 | Pa×s | 492.12 | Calculated Property |
| η | 0.0002454 | Pa×s | 519.25 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [367.52; 530.99] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41588e+01 | |||
| Coefficient B | -3.99330e+03 | |||
| Coefficient C | -7.96360e+01 | |||
| Temperature range, min. | 367.52 | |||
| Temperature range, max. | 530.99 | |||
| Pvap | 1.33 | kPa | 367.52 | Calculated Property |
| Pvap | 3.04 | kPa | 385.68 | Calculated Property |
| Pvap | 6.31 | kPa | 403.85 | Calculated Property |
| Pvap | 12.12 | kPa | 422.01 | Calculated Property |
| Pvap | 21.82 | kPa | 440.17 | Calculated Property |
| Pvap | 37.12 | kPa | 458.34 | Calculated Property |
| Pvap | 60.14 | kPa | 476.50 | Calculated Property |
| Pvap | 93.41 | kPa | 494.66 | Calculated Property |
| Pvap | 139.83 | kPa | 512.83 | Calculated Property |
| Pvap | 202.64 | kPa | 530.99 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 2-bromo-1,3,5-trimethyl-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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