- InChI
- InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
- InChI Key
- AFPHTEQTJZKQAQ-UHFFFAOYSA-N
- Formula
- C7H5NO4
- SMILES
- O=C(O)c1cccc([N+](=O)[O-])c1
- Molecular Weight1
- 167.12
- CAS
- 121-92-6
- Other Names
-
- 3-nitrobenzoic acid
- Metanitrobenzoic acid
- benzoic acid, m-nitro-
- m-carboxynitrobenzene
- m-nitrobenzenecarboxylic acid
- m-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).
- 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 | 0.7473 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-3055.00; -3053.24] | kJ/mol |
|
| ΔcH°solid | -3055.00 ± 0.40 | kJ/mol | NIST |
| ΔcH°solid | -3053.24 | kJ/mol | NIST |
| ΔfG° | -197.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -272.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -414.00 ± 0.40 | kJ/mol | NIST |
| ΔfusH° | 29.04 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 110.00 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 93.58 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.30 ± 0.20 | eV | NIST |
| log10WS | -1.72 | 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 |
| Tboil | 548.06 | K | Relay (1.0) Calculated Property |
| Tc | 838.25 | K | Relay (1.0) Calculated Property |
| Tfus | [414.00; 414.90] | K |
|
| Tfus | 414.70 | K | Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements |
| Tfus | 414.00 | K | Solid-Liquid Phase Equilibrium and Phase Diagram for the Ternary o-Nitrobenzoic Acid + m-Nitrobenzoic Acid + Ethanol System |
| Tfus | 414.90 | K | Aq. Solubility Prediction |
| Tfus | 414.15 ± 1.50 | K | NIST |
| Tfus | 414.15 ± 1.50 | K | NIST |
| Tfus | 414.30 ± 0.30 | K | NIST |
| Tfus | 414.30 ± 0.30 | K | NIST |
| Vc | 0.393 | m3/kmol | Relay (1.0) Calculated Property |
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 | [173.20; 201.70] | J/mol×K | [297.90; 323.00] |
|
| Cp,solid | 179.90 | J/mol×K | 297.90 | NIST |
| Cp,solid | 173.20 | J/mol×K | 298.00 | NIST |
| Cp,solid | 201.70 | J/mol×K | 323.00 | NIST |
| ΔfusH | [19.33; 21.40] | kJ/mol | [413.00; 414.30] |
|
| ΔfusH | 21.40 | kJ/mol | 413.00 | NIST |
| ΔfusH | 19.33 | kJ/mol | 414.30 | NIST |
| ΔfusH | 19.33 | kJ/mol | 414.30 | NIST |
| ΔfusH | 19.33 | kJ/mol | 414.30 | NIST |
| ΔfusH | 19.33 | kJ/mol | 414.30 | NIST |
| ΔsubH | 107.20 ± 0.40 | kJ/mol | 354.00 | NIST |
| ΔfusS | [46.70; 51.60] | J/mol×K | [413.00; 414.30] |
|
| ΔfusS | 51.60 | J/mol×K | 413.00 | NIST |
| ΔfusS | 46.70 | J/mol×K | 414.30 | NIST |
| ΔfusS | 46.70 | J/mol×K | 414.30 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-nitro-.
Mixtures
- Benzoic acid, 3-nitro- + Water
- Carbon dioxide + Benzoic acid, 3-nitro- + Benzoic acid, 3-amino-
- Carbon dioxide + Benzoic acid, 3-nitro-
- Benzoic acid, 3,5-dinitro- + Carbon dioxide + Benzoic acid, 3-nitro-
- Benzoic acid, 4-nitro- + Benzoic acid, 3-nitro- + Acetone
- Acetic acid, pentyl ester + Benzoic acid, 3-nitro-
- Benzoic acid, 3,5-dinitro- + Benzoic acid, 3-nitro- + Acetone
- Benzoic acid, 3-nitro- + Ethanol + Benzoic acid, 2-nitro-
- Benzoic acid, 4-nitro- + Benzoic acid, 3-nitro- + Ethanol
Sources
- Cheméo Relay (1.0)
- Crippen Method
- The effect of temperature on the solubility of benzoic acid derivatives in water
- Solid liquid equilibria of the ternary system m-nitrobenzoic acid + p-nitrobenzoic acid + acetone
- Binary and ternary solubility of amino- and nitro-benzoic acids in supercritical carbon dioxide
- Solubilities of magnesium-L-ascorbate, calcium-L-ascorbate, magnesium-L-glutamate, magnesium-D-gluconate, calcium-D-gluconate, calcium-D-heptagluconate, L-aspartic acid, and 3-nitrobenzoic acid in water
- Determination and modeling of binary and ternary solid-liquid phase equilibrium for the systems formed by 3,5-dinitrobenzoic acid, m-nitrobenzoic acid and acetone
- Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements
- Equilibrium solubility of pure and mixed 3,5-dinitrobenzoic acid and 3-nitrobenzoic acid in supercritical carbon dioxide
- Solid-Liquid Phase Equilibrium and Phase Diagram for the Ternary o-Nitrobenzoic Acid + m-Nitrobenzoic Acid + Ethanol System
- 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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