- InChI
- InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)
- InChI Key
- XDTTUTIFWDAMIX-UHFFFAOYSA-N
- Formula
- C8H7NO4
- SMILES
- Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
- Molecular Weight1
- 181.15
- CAS
- 3113-71-1
- Other Names
-
- 4-nitro-m-toluic acid
- benzoic acid, 3-methyl-4-nitro-
- m-Toluic acid, 4-nitro-
- 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- ρs : Solid Density (kg/m3).
- 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 |
|---|---|---|---|
| ΔfG° | -120.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -270.43 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.79 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 119.30 ± 2.50 | kJ/mol | NIST |
| ΔvapH° | 77.02 | kJ/mol | Joback Calculated Property |
| log10WS | -2.66 | Crippen 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 | 716.97 | K | Joback Calculated Property |
| Tc | 947.46 | K | Joback Calculated Property |
| Tfus | 485.74 | K | Joback Calculated Property |
| Vc | 0.482 | m3/kmol | Joback 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 |
Datasets
Mass density, kg/m3
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Crystal | Pressure, kPa - Crystal | Mass density, kg/m3 - Crystal |
| 303.15 | 101.10 | 1528.6 |
| Reference | ||
Similar Compounds
Find more compounds similar to 3-Methyl-4-nitrobenzoic acid.
Mixtures
- 3-Methyl-4-nitrobenzoic acid + Methyl Alcohol
- Ethanol + 3-Methyl-4-nitrobenzoic acid
- 1-Propanol + 3-Methyl-4-nitrobenzoic acid
- Isopropyl Alcohol + 3-Methyl-4-nitrobenzoic acid
- 3-Methyl-4-nitrobenzoic acid + Ethyl Acetate
- 3-Methyl-4-nitrobenzoic acid + Acetone
- Acetonitrile + 3-Methyl-4-nitrobenzoic acid
- Toluene + 3-Methyl-4-nitrobenzoic acid
- 1-Butanol + 3-Methyl-4-nitrobenzoic acid
- 3-Methyl-4-nitrobenzoic acid + 1,4-Dioxane
- 2-Pyrrolidinone, 1-methyl- + 3-Methyl-4-nitrobenzoic acid
- Formamide, N,N-dimethyl- + 3-Methyl-4-nitrobenzoic acid
- 3-Methyl-4-nitrobenzoic acid + Cyclohexane
- 3-Methyl-4-nitrobenzoic acid + Ethane, 1,1,2,2-tetrachloro-
- 3-Methyl-4-nitrobenzoic acid + 1,4-Dioxane + Methyl Alcohol
- 2-Pyrrolidinone, 1-methyl- + 3-Methyl-4-nitrobenzoic acid + Methyl Alcohol
- Formamide, N,N-dimethyl- + 3-Methyl-4-nitrobenzoic acid + Methyl Alcohol
- 3-Methyl-4-nitrobenzoic acid + Water
- Formic acid + 3-Methyl-4-nitrobenzoic acid
- 3-Methyl-4-nitrobenzoic acid + Acetic acid
Find more mixtures with 3-Methyl-4-nitrobenzoic acid.
Sources
- Crippen Method
- Crippen Method
- Solubility determination and thermodynamic modeling of 3-methyl-4- nitrobenzoic acid in twelve organic solvents from T = (283.15-318.15) K and mixing properties of solutions
- Solubility of 3-methyl-4-nitrobenzoic acid in binary solvent mixtures of {(1,4-dioxane, N-methyl-2-pyrrolidone, N,N-dimethylformamide) + methanol} from T = (283.15 to 318.15) K: Experimental determination and thermodynamic modelling
- Study on the Solubilities of Mononitro-Substituted Products of Nitration of m-Toluic Acid in Several Solvents at Temperatures between 297.65 and 351.75 K
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.