- InChI
- InChI=1S/C7H4BrNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
- InChI Key
- RVCTZJVBWNFYRU-UHFFFAOYSA-N
- Formula
- C7H4BrNO4
- SMILES
-
O=C(O)c1ccc(Br)c([N+](=O)[O-])
c1 - Molecular Weight1
- 246.02
- 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 | 0.7752 | Relay (1.0) Calculated Property | |
| ΔfG° | -114.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -257.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.93 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.97 | Aq. Solubility Prediction | |
| logPoct/wat | 2.055 | Crippen Calculated Property | |
| McVol | 128.090 | ml/mol | McGowan Calculated Property |
| Pc | 5462.66 | kPa | Joback Calculated Property |
| Tboil | 574.92 | K | Relay (1.0) Calculated Property |
| Tc | 871.90 | K | Relay (1.0) Calculated Property |
| Tfus | 476.65 | K | Aq. Solubility Prediction |
| Vc | 0.433 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [289.50; 319.32] | J/mol×K | [760.25; 1005.17] | 
|
| Cp,gas | 289.50 | J/mol×K | 760.25 | Joback Calculated Property |
| Cp,gas | 295.74 | J/mol×K | 801.07 | Joback Calculated Property |
| Cp,gas | 301.41 | J/mol×K | 841.89 | Joback Calculated Property |
| Cp,gas | 306.57 | J/mol×K | 882.71 | Joback Calculated Property |
| Cp,gas | 311.24 | J/mol×K | 923.53 | Joback Calculated Property |
| Cp,gas | 315.48 | J/mol×K | 964.35 | Joback Calculated Property |
| Cp,gas | 319.32 | J/mol×K | 1005.17 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-bromo-3-nitrobenzoic acid.
Sources
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