- InChI
- InChI=1S/C16H20N2O6/c1-2-3-4-5-6-7-8-9-24-16(19)13-10-14(17(20)21)12-15(11-13)18(22)23/h6-7,10-12H,2-5,8-9H2,1H3/b7-6-
- InChI Key
- NGPMTKXASHVMHN-SREVYHEPSA-N
- Formula
- C16H20N2O6
- SMILES
-
CCCCCC=CCCOC(=O)c1cc([N+](=O)[
O-])cc([N+](=O)[O-])c1 - Molecular Weight1
- 336.34
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 57.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.17 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.186 | Crippen Calculated Property | |
| McVol | 250.520 | ml/mol | McGowan Calculated Property |
| Pc | 1777.34 | kPa | Joback Calculated Property |
| Inp | 2525.00 | NIST | |
| Tboil | 624.89 | K | Relay (1.0) Calculated Property |
| Tfus | 287.05 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [349.42; 790.17] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 5.24600e+00 | |||
| Coefficient B | 1.48984e+00 | |||
| Coefficient C | -8.89720e-04 | |||
| Coefficient D | 1.84800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 349.42 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 429.14 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 499.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 562.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 616.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 663.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 703.67 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 737.85 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 766.49 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 790.17 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to (Z)-Non-3-enyl 3,5-dinitrobenzoate.
Sources
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