- InChI
- InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2
- InChI Key
- GHITVUOBZBZMND-UHFFFAOYSA-N
- Formula
- C9H9Br3
- SMILES
- BrCc1cc(CBr)cc(CBr)c1
- Molecular Weight1
- 356.88
- Other Names
-
- 1,3,5-tris(bromomethyl)benzene
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 26.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.371 | Crippen Calculated Property | |
| McVol | 166.410 | ml/mol | McGowan Calculated Property |
| Inp | [1968.00; 1968.00] |
|
|
| Inp | 1968.00 | NIST | |
| Inp | 1968.00 | NIST | |
| Tboil | 590.41 | K | Relay (1.0) Calculated Property |
| Tfus | 430.72 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [186.21; 386.25] | 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 | 1.39730e+01 | |||
| Coefficient B | 7.75500e-01 | |||
| Coefficient C | -5.77120e-04 | |||
| Coefficient D | 1.73900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 186.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 223.80 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 256.26 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 284.15 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 308.02 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 328.41 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 345.88 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 360.98 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 374.25 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 386.25 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011120; 0.0002471] | Pa×s | [422.05; 626.83] |
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 | -1.14056e+01 | |||
| Coefficient B | 1.94312e+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. | 422.05 | |||
| Temperature range, max. | 626.83 | |||
| η | 0.0011120 | Pa×s | 422.05 | Calculated Property |
| η | 0.0008787 | Pa×s | 444.80 | Calculated Property |
| η | 0.0007104 | Pa×s | 467.56 | Calculated Property |
| η | 0.0005858 | Pa×s | 490.31 | Calculated Property |
| η | 0.0004914 | Pa×s | 513.06 | Calculated Property |
| η | 0.0004184 | Pa×s | 535.81 | Calculated Property |
| η | 0.0003609 | Pa×s | 558.57 | Calculated Property |
| η | 0.0003150 | Pa×s | 581.32 | Calculated Property |
| η | 0.0002777 | Pa×s | 604.07 | Calculated Property |
| η | 0.0002471 | Pa×s | 626.83 | Calculated Property |
Similar Compounds
Find more compounds similar to benzene, 1,3,5-tris(bromomethyl)-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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