- InChI
- InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
- InChI Key
- CDVNZMKTJIBBBV-UHFFFAOYSA-N
- Formula
- C8H6N2O6
- SMILES
-
Cc1c(C(=O)O)cc([N+](=O)[O-])cc
1[N+](=O)[O-] - Molecular Weight1
- 226.14
- 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 | 0.8902 | Relay (1.0) Calculated Property | |
| ΔfG° | -94.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -280.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.60 | Aq. Solubility Prediction | |
| logPoct/wat | 1.510 | Crippen Calculated Property | |
| McVol | 142.100 | ml/mol | McGowan Calculated Property |
| Pc | 4322.57 | kPa | Joback Calculated Property |
| Tboil | 554.68 | K | Relay (1.0) Calculated Property |
| Tc | 896.05 | K | Relay (1.0) Calculated Property |
| Tfus | 431.19 | K | Relay (1.0) Calculated Property |
| Vc | 0.487 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [386.75; 416.20] | J/mol×K | [873.79; 1122.17] | 
|
| Cp,gas | 386.75 | J/mol×K | 873.79 | Joback Calculated Property |
| Cp,gas | 393.29 | J/mol×K | 915.19 | Joback Calculated Property |
| Cp,gas | 399.14 | J/mol×K | 956.58 | Joback Calculated Property |
| Cp,gas | 404.32 | J/mol×K | 997.98 | Joback Calculated Property |
| Cp,gas | 408.87 | J/mol×K | 1039.37 | Joback Calculated Property |
| Cp,gas | 412.82 | J/mol×K | 1080.77 | Joback Calculated Property |
| Cp,gas | 416.20 | J/mol×K | 1122.17 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-methyl-3,5-dinitrobenzoic acid.
Sources
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