- InChI
- InChI=1S/C10H8N2O6/c1-2-3-18-10(13)7-4-8(11(14)15)6-9(5-7)12(16)17/h2,4-6H,1,3H2
- InChI Key
- HUQSUNYFBNIPTL-UHFFFAOYSA-N
- Formula
- C10H8N2O6
- SMILES
-
C=CCOC(=O)c1cc([N+](=O)[O-])cc
([N+](=O)[O-])c1 - Molecular Weight1
- 252.18
- Other Names
-
- 2-Propenyl 3,5-dinitrobenzoate
- 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° | 51.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -177.03 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 39.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.12 | kJ/mol | Joback Calculated Property |
| log10WS | -3.71 | Crippen Calculated Property | |
| logPoct/wat | 1.846 | Crippen Calculated Property | |
| McVol | 165.980 | ml/mol | McGowan Calculated Property |
| Pc | 3210.04 | kPa | Joback Calculated Property |
| Inp | [1833.00; 1851.00] |
|
|
| Inp | 1833.00 | NIST | |
| Inp | 1844.00 | NIST | |
| Inp | 1851.00 | NIST | |
| Inp | 1842.00 | NIST | |
| I | [2863.00; 2900.00] |
|
|
| I | 2863.00 | NIST | |
| I | 2879.00 | NIST | |
| I | 2900.00 | NIST | |
| I | 2880.00 | NIST | |
| I | 2880.00 | NIST | |
| Tboil | 841.49 | K | Joback Calculated Property |
| Tc | 1101.36 | K | Joback Calculated Property |
| Tfus | 611.54 | K | Joback Calculated Property |
| Vc | 0.656 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [453.84; 493.81] | J/mol×K | [841.49; 1101.36] |
|
| Cp,gas | 453.84 | J/mol×K | 841.49 | Joback Calculated Property |
| Cp,gas | 462.85 | J/mol×K | 884.80 | Joback Calculated Property |
| Cp,gas | 470.87 | J/mol×K | 928.11 | Joback Calculated Property |
| Cp,gas | 477.94 | J/mol×K | 971.43 | Joback Calculated Property |
| Cp,gas | 484.09 | J/mol×K | 1014.74 | Joback Calculated Property |
| Cp,gas | 489.37 | J/mol×K | 1058.05 | Joback Calculated Property |
| Cp,gas | 493.81 | J/mol×K | 1101.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,5-dinitro, allyl ester.
Sources
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