- InChI
- InChI=1S/C13H14N2O6/c1-2-3-4-5-6-21-13(16)10-7-11(14(17)18)9-12(8-10)15(19)20/h3-4,7-9H,2,5-6H2,1H3/b4-3+
- InChI Key
- QVOVOBIUXJFNNO-ONEGZZNKSA-N
- Formula
- C13H14N2O6
- SMILES
-
CCC=CCCOC(=O)c1cc([N+](=O)[O-]
)cc([N+](=O)[O-])c1 - Molecular Weight1
- 294.26
- Other Names
-
- Benzoic acid, 3,5-dinitro, (E)-3-hexenyl ester
- (E)-3-Hexenyl 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 | 0.8332 | Relay (... Calculated Property | |
| ΔfG° | 69.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -310.49 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 48.40 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.24 | kJ/mol | Relay (... Calculated Property |
| IE | 9.95 | eV | Relay (... Calculated Property |
| log10WS | -4.47 | Relay (... Calculated Property | |
| logPoct/wat | 3.016 | Crippen Calculated Property | |
| McVol | 208.250 | ml/mol | McGowan Calculated Property |
| Pc | 2395.87 | kPa | Joback Calculated Property |
| Inp | [2119.00; 2156.00] |
|
|
| Inp | 2119.00 | NIST | |
| Inp | 2134.00 | NIST | |
| Inp | 2144.00 | NIST | |
| Inp | 2156.00 | NIST | |
| Inp | 2119.00 | NIST | |
| I | [3084.00; 3125.00] |
|
|
| I | 3084.00 | NIST | |
| I | 3104.00 | NIST | |
| I | 3125.00 | NIST | |
| I | 3116.00 | NIST | |
| Tboil | 600.91 | K | Relay (... Calculated Property |
| Tc | 886.56 | K | Relay (... Calculated Property |
| Tfus | 297.53 | K | Relay (... Calculated Property |
| Vc | 0.719 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [615.41; 663.72] | J/mol×K | [917.61; 1167.80] |
|
| Cp,gas | 615.41 | J/mol×K | 917.61 | Joback Calculated Property |
| Cp,gas | 625.70 | J/mol×K | 959.31 | Joback Calculated Property |
| Cp,gas | 635.02 | J/mol×K | 1001.01 | Joback Calculated Property |
| Cp,gas | 643.41 | J/mol×K | 1042.70 | Joback Calculated Property |
| Cp,gas | 650.96 | J/mol×K | 1084.40 | Joback Calculated Property |
| Cp,gas | 657.70 | J/mol×K | 1126.10 | Joback Calculated Property |
| Cp,gas | 663.72 | J/mol×K | 1167.80 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (E)-Hex-3-enyl 3,5-dinitrobenzoate.
Sources
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