- InChI
- InChI=1S/C8H7NO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
- InChI Key
- YPQAFWHSMWWPLX-UHFFFAOYSA-N
- Formula
- C8H7NO4
- SMILES
- Cc1c(C(=O)O)cccc1[N+](=O)[O-]
- Molecular Weight1
- 181.15
- CAS
- 1975-50-4
- Other Names
-
- 2-methyl-3-nitrobenzoic acid
- 3-Nitro-2-methyl benzoic acid
- 3-nitro-o-toluic 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).
- 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 | 0.7640 | Relay (1.0) Calculated Property | |
| ΔfG° | -120.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -296.92 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.53 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.601 | Crippen Calculated Property | |
| McVol | 124.680 | ml/mol | McGowan Calculated Property |
| Pc | 4339.67 | kPa | Joback Calculated Property |
| Tboil | 551.75 | K | Relay (1.0) Calculated Property |
| Tc | 836.89 | K | Relay (1.0) Calculated Property |
| Tfus | 410.59 | K | Relay (1.0) Calculated Property |
| Vc | 0.429 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [314.41; 354.89] | J/mol×K | [716.97; 947.46] | 
|
| Cp,gas | 314.41 | J/mol×K | 716.97 | Joback Calculated Property |
| Cp,gas | 322.66 | J/mol×K | 755.38 | Joback Calculated Property |
| Cp,gas | 330.28 | J/mol×K | 793.80 | Joback Calculated Property |
| Cp,gas | 337.28 | J/mol×K | 832.21 | Joback Calculated Property |
| Cp,gas | 343.70 | J/mol×K | 870.63 | Joback Calculated Property |
| Cp,gas | 349.56 | J/mol×K | 909.04 | Joback Calculated Property |
| Cp,gas | 354.89 | J/mol×K | 947.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-methyl-3-nitro-.
Mixtures
- Methyl Alcohol + Benzoic acid, 2-methyl-3-nitro-
- Ethanol + Benzoic acid, 2-methyl-3-nitro-
- 1-Propanol + Benzoic acid, 2-methyl-3-nitro-
- Isopropyl Alcohol + Benzoic acid, 2-methyl-3-nitro-
- Acetonitrile + Benzoic acid, 2-methyl-3-nitro-
- Ethyl Acetate + Benzoic acid, 2-methyl-3-nitro-
- Acetone + Benzoic acid, 2-methyl-3-nitro-
- 1,4-Dioxane + Benzoic acid, 2-methyl-3-nitro-
- 2-Butanone + Benzoic acid, 2-methyl-3-nitro-
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Thermodynamic functions for solubility of 3-nitro-o-toluic acid in nine organic solvents from T = (283.15 to 318.15) K and apparent thermodynamic properties of solutions
- Joback Method
- McGowan Method
- NIST Webbook
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