- InChI
- InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11)
- InChI Key
- ZZNAYFWAXZJITH-UHFFFAOYSA-N
- Formula
- C7H6N2O4
- SMILES
- Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
- Molecular Weight1
- 182.13
- CAS
- 1588-83-6
- Other Names
-
- 3-Nitro-4-aminobenozic acid
- 3-Nitro-4-aminobenzoic acid
- 4-Amino-3-nitrobenzoic acid
- 4-Carboxy-2-nitroaniline
- 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 | 0.8412 | Relay (1.0) Calculated Property | |
| ΔfG° | -62.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -273.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.62 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.875 | Crippen Calculated Property | |
| McVol | 120.570 | ml/mol | McGowan Calculated Property |
| Pc | 5367.04 | kPa | Joback Calculated Property |
| Tboil | 590.67 | K | Relay (1.0) Calculated Property |
| Tc | 898.11 | K | Relay (1.0) Calculated Property |
| Tfus | 513.25 | K | Relay (1.0) Calculated Property |
| Vc | 0.414 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [313.02; 346.41] | J/mol×K | [766.62; 1006.55] | 
|
| Cp,gas | 313.02 | J/mol×K | 766.62 | Joback Calculated Property |
| Cp,gas | 320.05 | J/mol×K | 806.61 | Joback Calculated Property |
| Cp,gas | 326.45 | J/mol×K | 846.60 | Joback Calculated Property |
| Cp,gas | 332.26 | J/mol×K | 886.59 | Joback Calculated Property |
| Cp,gas | 337.50 | J/mol×K | 926.58 | Joback Calculated Property |
| Cp,gas | 342.20 | J/mol×K | 966.57 | Joback Calculated Property |
| Cp,gas | 346.41 | J/mol×K | 1006.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-amino-3-nitro-.
Sources
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