- InChI
- InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
- InChI Key
- OTLNPYWUJOZPPA-UHFFFAOYSA-N
- Formula
- C7H5NO4
- SMILES
- O=C(O)c1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 167.12
- CAS
- 62-23-7
- Other Names
-
- 1-Carboxy-4-nitrobenzene
- 4-Nitrodracylic acid
- 4-nitrobenzoic acid
- Kyselina p-nitrobenzoova
- NSC 7707
- benzoic acid, p-nitro-
- nitrodracylic acid
- p-Nitrodracylic acid
- p-carboxynitrobenzene
- p-nitrobenzenecarboxylic acid
- p-nitrobenzoic acid
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase 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).
- 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).
- Inp : Non-polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 | 0.7592 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-3049.75; -3042.00] | kJ/mol |
|
| ΔcH°solid | -3042.00 ± 0.80 | kJ/mol | NIST |
| ΔcH°solid | -3049.75 | kJ/mol | NIST |
| ΔfG° | -197.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -282.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -427.20 ± 0.80 | kJ/mol | NIST |
| ΔfusH° | 29.04 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 119.70 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 102.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.20 ± 0.20 | eV | NIST |
| log10WS | -2.75 | Aq. Solubility Prediction | |
| logPoct/wat | 1.293 | Crippen Calculated Property | |
| McVol | 110.590 | ml/mol | McGowan Calculated Property |
| Pc | 4608.87 | kPa | Joback Calculated Property |
| Inp | [1543.00; 1543.00] |
|
|
| Inp | 1543.00 | NIST | |
| Inp | 1543.00 | NIST | |
| Tboil | 545.16 | K | Relay (1.0) Calculated Property |
| Tc | 830.83 | K | Relay (1.0) Calculated Property |
| Tfus | [507.00; 513.65] | K |
|
| Tfus | 513.00 | K | Solid liquid phase equilibrium and phase diagram for ternary o-nitrobenzoic acid p-nitrobenzoic acid acetone system at 283.15K and 313.15K |
| Tfus | 513.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 513.55 | K | Aq. Solubility Prediction |
| Tfus | 512.35 ± 0.20 | K | NIST |
| Tfus | 512.40 ± 0.30 | K | NIST |
| Tfus | Outlier 507.00 ± 3.00 | K | NIST |
| Tfus | 512.40 ± 0.30 | K | NIST |
| Vc | 0.394 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [180.30; 197.90] | J/mol×K | [297.90; 323.00] |
|
| Cp,solid | 182.80 | J/mol×K | 297.90 | NIST |
| Cp,solid | 180.30 | J/mol×K | 298.00 | NIST |
| Cp,solid | 197.90 | J/mol×K | 323.00 | NIST |
| ΔfusH | [36.90; 36.90] | kJ/mol | [512.35; 512.40] |
|
| ΔfusH | 36.90 | kJ/mol | 512.35 | NIST |
| ΔfusH | 36.90 | kJ/mol | 512.40 | NIST |
| ΔfusH | 36.90 | kJ/mol | 512.40 | NIST |
| ΔfusH | 36.90 | kJ/mol | 512.40 | NIST |
| ΔfusH | 36.90 | kJ/mol | 512.40 | NIST |
| ΔsubH | 115.40 ± 0.60 | kJ/mol | 374.00 | NIST |
| ΔfusS | [72.00; 72.00] | J/mol×K | [512.35; 512.40] |
|
| ΔfusS | 72.00 | J/mol×K | 512.35 | NIST |
| ΔfusS | 72.00 | J/mol×K | 512.40 | NIST |
| ΔfusS | 72.00 | J/mol×K | 512.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [140.07; 315.91] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.29900e+01 | |||
| Coefficient B | 6.80560e-01 | |||
| Coefficient C | -4.72160e-04 | |||
| Coefficient D | 1.20500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 140.07 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 174.02 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 203.48 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 228.83 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 250.44 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 268.71 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 284.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 296.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 307.23 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 315.91 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro-.
Mixtures
- Benzoic acid, 4-nitro- + Benzoic acid, 3-nitro- + Acetone
- Benzoic acid, 4-nitro- + Benzoic acid, 2-nitro- + Acetone
- Carbon dioxide + Benzoic acid, 4-nitro-
- Carbon dioxide + Benzoic acid, 4-nitro- + Cyclohexane
- Carbon dioxide + Benzoic acid, 4-nitro- + Ethanol
- Carbon dioxide + Benzoic acid, 4-nitro- + Acetone
- Benzoic acid, 4-nitro- + Benzoic acid, 3-nitro- + Ethanol
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Solid liquid phase equilibrium and phase diagram for ternary o-nitrobenzoic acid p-nitrobenzoic acid acetone system at 283.15K and 313.15K
- Solid liquid equilibria of the ternary system m-nitrobenzoic acid + p-nitrobenzoic acid + acetone
- Solubility of p-Nitrobenzoic Acid in Supercritical Carbon Dioxide with and without Cosolvents
- Solid-Liquid Equilibrium and Phase Diagram for the Ternary p-Nitrobenzoic Acid + m-Nitrobenzoic Acid + Ethanol System
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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