- InChI
- InChI=1S/C12H12N2O6/c1-3-4-8(2)20-12(15)9-5-10(13(16)17)7-11(6-9)14(18)19/h3,5-8H,1,4H2,2H3
- InChI Key
- QXQDHMYXHILXEV-UHFFFAOYSA-N
- Formula
- C12H12N2O6
- SMILES
-
C=CCC(C)OC(=O)c1cc([N+](=O)[O-
])cc([N+](=O)[O-])c1 - Molecular Weight1
- 280.23
- Other Names
-
- 4-Penten-2-yl 3,5-dinitrobenzoate
- 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).
- 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 |
|---|---|---|---|
| ω | 0.7812 | Relay (1.0) Calculated Property | |
| ΔfG° | 65.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -266.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.60 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.624 | Crippen Calculated Property | |
| McVol | 194.160 | ml/mol | McGowan Calculated Property |
| Pc | 2632.55 | kPa | Joback Calculated Property |
| Inp | [1940.00; 1962.00] |
|
|
| Inp | 1940.00 | NIST | |
| Inp | 1951.00 | NIST | |
| Inp | 1961.00 | NIST | |
| Inp | 1962.00 | NIST | |
| Inp | 1940.00 | NIST | |
| Inp | 1962.00 | NIST | |
| I | [2866.00; 2905.00] |
|
|
| I | 2866.00 | NIST | |
| I | 2883.00 | NIST | |
| I | 2905.00 | NIST | |
| I | 2890.00 | NIST | |
| I | 2866.00 | NIST | |
| I | 2890.00 | NIST | |
| Tboil | 598.02 | K | Relay (1.0) Calculated Property |
| Tc | 870.02 | K | Relay (1.0) Calculated Property |
| Tfus | 304.92 | K | Relay (1.0) Calculated Property |
| Vc | 0.664 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [561.66; 606.02] | J/mol×K | [886.81; 1141.14] |
|
| Cp,gas | 561.66 | J/mol×K | 886.81 | Joback Calculated Property |
| Cp,gas | 571.60 | J/mol×K | 929.20 | Joback Calculated Property |
| Cp,gas | 580.46 | J/mol×K | 971.59 | Joback Calculated Property |
| Cp,gas | 588.29 | J/mol×K | 1013.98 | Joback Calculated Property |
| Cp,gas | 595.13 | J/mol×K | 1056.36 | Joback Calculated Property |
| Cp,gas | 601.02 | J/mol×K | 1098.75 | Joback Calculated Property |
| Cp,gas | 606.02 | J/mol×K | 1141.14 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,5-dinitro, 1-methyl-3-butenyl ester.
Sources
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