- InChI
- InChI=1S/C12H12N2O6/c1-2-3-4-5-20-12(15)9-6-10(13(16)17)8-11(7-9)14(18)19/h2,6-8H,1,3-5H2
- InChI Key
- NRLCGTBUQXDVDM-UHFFFAOYSA-N
- Formula
- C12H12N2O6
- SMILES
-
C=CCCCOC(=O)c1cc([N+](=O)[O-])
cc([N+](=O)[O-])c1 - Molecular Weight1
- 280.23
- Other Names
-
- Benzoic acid, 3,5-dinitro, 4-pentenyl ester
- 4-Pentenyl 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 | 0.8459 | Relay (... Calculated Property | |
| ΔfG° | 68.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -249.67 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 44.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.11 | kJ/mol | Relay (... Calculated Property |
| IE | 10.20 | eV | Relay (... Calculated Property |
| log10WS | -4.16 | Relay (... Calculated Property | |
| logPoct/wat | 2.626 | Crippen Calculated Property | |
| McVol | 194.160 | ml/mol | McGowan Calculated Property |
| Pc | 2611.07 | kPa | Joback Calculated Property |
| Inp | [2025.00; 2054.00] |
|
|
| Inp | 2025.00 | NIST | |
| Inp | 2040.00 | NIST | |
| Inp | 2049.00 | NIST | |
| Inp | 2054.00 | NIST | |
| I | [3042.00; 3085.00] |
|
|
| I | 3042.00 | NIST | |
| I | 3060.00 | NIST | |
| I | 3085.00 | NIST | |
| I | 3073.00 | NIST | |
| Tboil | 612.31 | K | Relay (... Calculated Property |
| Tc | 885.20 | K | Relay (... Calculated Property |
| Tfus | 310.45 | K | Relay (... Calculated Property |
| Vc | 0.668 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [561.06; 605.46] | J/mol×K | [887.25; 1137.53] |
|
| Cp,gas | 561.06 | J/mol×K | 887.25 | Joback Calculated Property |
| Cp,gas | 570.89 | J/mol×K | 928.96 | Joback Calculated Property |
| Cp,gas | 579.69 | J/mol×K | 970.68 | Joback Calculated Property |
| Cp,gas | 587.50 | J/mol×K | 1012.39 | Joback Calculated Property |
| Cp,gas | 594.37 | J/mol×K | 1054.10 | Joback Calculated Property |
| Cp,gas | 600.34 | J/mol×K | 1095.82 | Joback Calculated Property |
| Cp,gas | 605.46 | J/mol×K | 1137.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pent-4-enyl 3,5-dinitrobenzoate.
Sources
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