- InChI
- InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
- InChI Key
- POGCCFLNFPIIGW-UHFFFAOYSA-N
- Formula
- C8H6N2O6
- SMILES
-
COC(=O)c1cc([N+](=O)[O-])cc([N
+](=O)[O-])c1 - Molecular Weight1
- 226.14
- CAS
- 2702-58-1
- Other Names
-
- Benzoic acid, 3,5-dinitro-, methyl ester
- 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).
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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° | -53.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -261.18 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.34 | kJ/mol | Joback Calculated Property |
| log10WS | -3.02 | Crippen Calculated Property | |
| logPoct/wat | 1.290 | Crippen Calculated Property | |
| McVol | 142.100 | ml/mol | McGowan Calculated Property |
| Pc | 3834.03 | kPa | Joback Calculated Property |
| Inp | [1690.00; 1745.00] |
|
|
| Inp | 1694.00 | NIST | |
| Inp | 1701.00 | NIST | |
| Inp | 1714.00 | NIST | |
| Inp | 1724.00 | NIST | |
| Inp | 1745.00 | NIST | |
| Inp | 1690.00 | NIST | |
| Inp | 1690.00 | NIST | |
| I | [2729.00; 2780.00] |
|
|
| I | 2729.00 | NIST | |
| I | 2762.00 | NIST | |
| I | 2780.00 | NIST | |
| I | 2749.00 | NIST | |
| I | 2729.00 | NIST | |
| Tboil | 799.05 | K | Joback Calculated Property |
| Tc | 1065.57 | K | Joback Calculated Property |
| Tfus | 590.76 | K | Joback Calculated Property |
| Vc | 0.564 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [376.07; 413.57] | J/mol×K | [799.05; 1065.57] |
|
| Cp,gas | 376.07 | J/mol×K | 799.05 | Joback Calculated Property |
| Cp,gas | 384.68 | J/mol×K | 843.47 | Joback Calculated Property |
| Cp,gas | 392.33 | J/mol×K | 887.89 | Joback Calculated Property |
| Cp,gas | 399.02 | J/mol×K | 932.31 | Joback Calculated Property |
| Cp,gas | 404.78 | J/mol×K | 976.73 | Joback Calculated Property |
| Cp,gas | 409.62 | J/mol×K | 1021.15 | Joback Calculated Property |
| Cp,gas | 413.57 | J/mol×K | 1065.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 3,5-dinitrobenzoate.
Sources
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