- InChI
- InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
- InChI Key
- QRRSIFNWHCKMSW-UHFFFAOYSA-N
- Formula
- C8H7NO4
- SMILES
-
Cc1ccc([N+](=O)[O-])c(C(=O)O)c
1 - Molecular Weight1
- 181.15
- CAS
- 3113-72-2
- Other Names
-
- 2-Methyl-3-nitrobenzoic acid
- 5-methyl-2-nitrobenzoic acid
- 6-nitro-m-toluic acid
- 6-nitro-p-toluic acid
- benzoic acid, 5-methyl-2-nitro-
- m-Toluic acid, 6-nitro-
- 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 | 0.7666 | Relay (1.0) Calculated Property | |
| ΔfG° | -120.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -312.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.69 | 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 | 559.23 | K | Relay (1.0) Calculated Property |
| Tc | 827.77 | K | Relay (1.0) Calculated Property |
| Tfus | 390.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.435 | 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 3-Methyl-6-nitrobenzoic acid.
Mixtures
- Water + 3-Methyl-6-nitrobenzoic acid
- Methyl Alcohol + 3-Methyl-6-nitrobenzoic acid
- Ethanol + 3-Methyl-6-nitrobenzoic acid
- 1-Propanol + 3-Methyl-6-nitrobenzoic acid
- Formic acid + 3-Methyl-6-nitrobenzoic acid
- Acetic acid + 3-Methyl-6-nitrobenzoic acid
- Propanoic acid + 3-Methyl-6-nitrobenzoic acid
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- 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.