- InChI
- InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
- InChI Key
- SLAMLWHELXOEJZ-UHFFFAOYSA-N
- Formula
- C7H5NO4
- SMILES
- O=C(O)c1ccccc1[N+](=O)[O-]
- Molecular Weight1
- 167.12
- CAS
- 552-16-9
- Other Names
-
- 2-nitrobenzoic acid
- Benzoic acid, o-nitro-
- o-nitrobenzoic acid
- 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).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | [-3077.70; -3071.00] | kJ/mol |
|
| ΔcH°solid | -3071.00 ± 0.63 | kJ/mol | NIST |
| ΔcH°solid | -3077.70 | kJ/mol | NIST |
| ΔfH°gas | -280.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -399.00 ± 0.63 | kJ/mol | NIST |
| ΔfusH° | 29.04 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 118.70 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 92.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.47 | Aq. Solubility Prediction | |
| logPoct/wat | 1.293 | Crippen Calculated Property | |
| McVol | 110.590 | ml/mol | McGowan Calculated Property |
| Tboil | 543.78 | K | Relay (1.0) Calculated Property |
| Tc | 835.48 | K | Relay (1.0) Calculated Property |
| Tfus | [419.00; 420.80] | K |
|
| Tfus | 420.80 | 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 | 420.20 | K | Solid-Liquid Phase Equilibrium and Phase Diagram for the Ternary o-Nitrobenzoic Acid + m-Nitrobenzoic Acid + Ethanol System |
| Tfus | 420.77 | K | Aq. Solubility Prediction |
| Tfus | 419.00 ± 0.30 | K | NIST |
| Tfus | 419.00 ± 0.30 | K | NIST |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [271.14; 310.33] | J/mol×K | [688.77; 946.34] |
|
| Cp,gas | 271.14 | J/mol×K | 688.77 | Joback Calculated Property |
| Cp,gas | 279.39 | J/mol×K | 731.70 | Joback Calculated Property |
| Cp,gas | 286.88 | J/mol×K | 774.63 | Joback Calculated Property |
| Cp,gas | 293.66 | J/mol×K | 817.56 | Joback Calculated Property |
| Cp,gas | 299.79 | J/mol×K | 860.48 | Joback Calculated Property |
| Cp,gas | 305.33 | J/mol×K | 903.41 | Joback Calculated Property |
| Cp,gas | 310.33 | J/mol×K | 946.34 | Joback Calculated Property |
| Cp,solid | [190.00; 202.10] | J/mol×K | [297.90; 323.00] |
|
| Cp,solid | 190.00 | J/mol×K | 297.90 | NIST |
| Cp,solid | 191.60 | J/mol×K | 298.00 | NIST |
| Cp,solid | 202.10 | J/mol×K | 323.00 | NIST |
| ΔfusH | [27.99; 27.99] | kJ/mol | [419.00; 419.00] |
|
| ΔfusH | 27.99 | kJ/mol | 419.00 | NIST |
| ΔfusH | 27.99 | kJ/mol | 419.00 | NIST |
| ΔfusH | 27.99 | kJ/mol | 419.00 | NIST |
| ΔfusH | 27.99 | kJ/mol | 419.00 | NIST |
| ΔsubH | 115.80 ± 0.50 | kJ/mol | 351.00 | NIST |
| ΔfusS | [66.80; 66.80] | J/mol×K | [419.00; 419.00] |
|
| ΔfusS | 66.80 | J/mol×K | 419.00 | NIST |
| ΔfusS | 66.80 | J/mol×K | 419.00 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-nitro-.
Mixtures
- Benzoic acid, 2-nitro- + Water
- Benzoic acid, 4-nitro- + Benzoic acid, 2-nitro- + Acetone
- Benzoic acid, 3-nitro- + Ethanol + Benzoic acid, 2-nitro-
- Benzoic acid, 2-nitro- + 1-Octanol
- Carbon dioxide + Ethanol + Benzoic acid, 2-nitro-
- Carbon dioxide + Benzoic acid, 2-nitro- + Ethyl Acetate
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- The effect of temperature on the solubility of benzoic acid derivatives in water
- Solid liquid phase equilibrium and phase diagram for ternary o-nitrobenzoic acid p-nitrobenzoic acid acetone system at 283.15K and 313.15K
- Solubility of o-Nitrobenzoic Acid in Modified Supercritical Carbon Dioxide at (308 to 328) K
- Solubilities of Benzoic Acid, p-Methylbenzoic Acid, m-Methylbenzoic Acid, o-Methylbenzoic Acid, p-Hydroxybenzoic Acid, and o-Nitrobenzoic Acid in 1-Octanol
- Solid-Liquid Phase Equilibrium and Phase Diagram for the Ternary o-Nitrobenzoic Acid + m-Nitrobenzoic Acid + Ethanol System
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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