- 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
- 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).
- 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).
- 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).
- ρs : Solid Density (kg/m3).
- 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 |
|---|---|---|---|
| ΔfH°gas | -311.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.24 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 119.30 ± 2.50 | kJ/mol | NIST |
| ΔvapH° | 100.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.601 | Crippen Calculated Property | |
| McVol | 124.680 | ml/mol | McGowan Calculated Property |
| Tboil | 554.58 | K | Relay (1.0) Calculated Property |
| Tc | 837.52 | K | Relay (1.0) Calculated Property |
| Tfus | 376.00 | K | Relay (1.0) Calculated Property |
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 | [317.14; 360.63] | J/mol×K | [716.63; 969.12] | 
|
| Cp,gas | 317.14 | J/mol×K | 716.63 | Joback Calculated Property |
| Cp,gas | 326.13 | J/mol×K | 758.71 | Joback Calculated Property |
| Cp,gas | 334.36 | J/mol×K | 800.79 | Joback Calculated Property |
| Cp,gas | 341.88 | J/mol×K | 842.87 | Joback Calculated Property |
| Cp,gas | 348.73 | J/mol×K | 884.95 | Joback Calculated Property |
| Cp,gas | 354.97 | J/mol×K | 927.04 | Joback Calculated Property |
| Cp,gas | 360.63 | J/mol×K | 969.12 | 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 + 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 + Methyl Alcohol
- Ethanol + 3-Methyl-4-nitrobenzoic acid
- 1-Propanol + 3-Methyl-4-nitrobenzoic acid
- 2-Propanol + 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 + 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
- 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
- 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
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