- InChI
- InChI=1S/C6H3Br2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
- InChI Key
- DLLDRYLYVHKDKK-UHFFFAOYSA-N
- Formula
- C6H3Br2NO2
- SMILES
- O=[N+]([O-])c1ccc(Br)c(Br)c1
- Molecular Weight1
- 280.90
- CAS
- 5411-50-7
- 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).
- 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 | 0.5254 | Relay (1.0) Calculated Property | |
| ΔfG° | 156.98 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 96.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.120 | Crippen Calculated Property | |
| McVol | 124.060 | ml/mol | McGowan Calculated Property |
| Pc | 5544.32 | kPa | Joback Calculated Property |
| Tboil | 569.20 | K | NIST |
| Tc | 832.93 | K | Relay (1.0) Calculated Property |
| Tfus | 376.53 | K | Relay (1.0) Calculated Property |
| Vc | 0.416 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [229.96; 263.72] | J/mol×K | [657.48; 941.96] | 
|
| Cp,gas | 229.96 | J/mol×K | 657.48 | Joback Calculated Property |
| Cp,gas | 237.11 | J/mol×K | 704.89 | Joback Calculated Property |
| Cp,gas | 243.55 | J/mol×K | 752.31 | Joback Calculated Property |
| Cp,gas | 249.34 | J/mol×K | 799.72 | Joback Calculated Property |
| Cp,gas | 254.59 | J/mol×K | 847.14 | Joback Calculated Property |
| Cp,gas | 259.35 | J/mol×K | 894.55 | Joback Calculated Property |
| Cp,gas | 263.72 | J/mol×K | 941.96 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 453.20 | K | 2.70 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1,2-dibromo-4-nitro-.
Sources
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