- InChI
- InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)
- InChI Key
- OMVRRHJJQILIJX-UHFFFAOYSA-N
- Formula
- C7H4N2O6
- SMILES
-
O=C(O)c1ccc([N+](=O)[O-])c([N+
](=O)[O-])c1 - Molecular Weight1
- 212.12
- CAS
- 528-45-0
- Other Names
-
- 3,4-Dinitrobenzoic acid
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | 0.8789 | Relay (1.0) Calculated Property | |
| ΔfG° | -93.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -262.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.56 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 129.00 ± 2.00 | kJ/mol | NIST |
| ΔvapH° | 102.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.201 | Crippen Calculated Property | |
| McVol | 128.010 | ml/mol | McGowan Calculated Property |
| Pc | 5029.93 | kPa | Joback Calculated Property |
| Tboil | 556.64 | K | Relay (1.0) Calculated Property |
| Tc | 892.36 | K | Relay (1.0) Calculated Property |
| Tfus | 424.59 | K | Relay (1.0) Calculated Property |
| Vc | 0.443 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [337.32; 363.88] | J/mol×K | [845.93; 1098.09] | 
|
| Cp,gas | 337.32 | J/mol×K | 845.93 | Joback Calculated Property |
| Cp,gas | 343.27 | J/mol×K | 887.96 | Joback Calculated Property |
| Cp,gas | 348.56 | J/mol×K | 929.98 | Joback Calculated Property |
| Cp,gas | 353.23 | J/mol×K | 972.01 | Joback Calculated Property |
| Cp,gas | 357.31 | J/mol×K | 1014.04 | Joback Calculated Property |
| Cp,gas | 360.85 | J/mol×K | 1056.06 | Joback Calculated Property |
| Cp,gas | 363.88 | J/mol×K | 1098.09 | Joback Calculated Property |
| ΔfusH | 24.60 | kJ/mol | 438.20 | NIST |
| ΔsubH | 126.00 ± 2.00 | kJ/mol | 382.50 | NIST |
| ΔvapH | [91.00; 91.00] | kJ/mol | [521.00; 529.00] |
|
| ΔvapH | 91.00 ± 1.00 | kJ/mol | 521.00 | NIST |
| ΔvapH | 91.00 ± 3.00 | kJ/mol | 529.00 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,4-dinitro-.
Sources
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