- InChI
- InChI=1S/C6H2BrN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H
- InChI Key
- WJAMDVPZHYCFJH-UHFFFAOYSA-N
- Formula
- C6H2BrN3O6
- SMILES
-
O=[N+]([O-])c1cc([N+](=O)[O-])
c(Br)c([N+](=O)[O-])c1 - Molecular Weight1
- 292.00
- CAS
- 4185-53-9
- Other Names
-
- 2-bromo-1,3,5-trinitrobenzene
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.7565 | Relay (1.0) Calculated Property | |
| ΔfG° | 204.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 129.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.60 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.174 | Crippen Calculated Property | |
| McVol | 141.400 | ml/mol | McGowan Calculated Property |
| Pc | 5080.25 | kPa | Joback Calculated Property |
| Tboil | 564.80 | K | Relay (1.0) Calculated Property |
| Tc | 896.65 | K | Relay (1.0) Calculated Property |
| Tfus | 397.84 | K | Relay (1.0) Calculated Property |
| Vc | 0.468 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [338.86; 362.57] | J/mol×K | [899.98; 1205.04] | 
|
| Cp,gas | 338.86 | J/mol×K | 899.98 | Joback Calculated Property |
| Cp,gas | 344.36 | J/mol×K | 950.82 | Joback Calculated Property |
| Cp,gas | 349.14 | J/mol×K | 1001.67 | Joback Calculated Property |
| Cp,gas | 353.26 | J/mol×K | 1052.51 | Joback Calculated Property |
| Cp,gas | 356.82 | J/mol×K | 1103.35 | Joback Calculated Property |
| Cp,gas | 359.89 | J/mol×K | 1154.20 | Joback Calculated Property |
| Cp,gas | 362.57 | J/mol×K | 1205.04 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 2-bromo-1,3,5-trinitro-.
Sources
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