- InChI
- InChI=1S/C13H16N2O6/c1-2-3-4-5-6-21-13(16)10-7-11(14(17)18)9-12(8-10)15(19)20/h7-9H,2-6H2,1H3
- InChI Key
- KZVBOYCZXPUDGJ-UHFFFAOYSA-N
- Formula
- C13H16N2O6
- SMILES
-
CCCCCCOC(=O)c1cc([N+](=O)[O-])
cc([N+](=O)[O-])c1 - Molecular Weight1
- 296.28
- CAS
- 10478-04-3
- 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 | 0.9427 | Relay (... Calculated Property | |
| ΔfG° | -11.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -379.19 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 48.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.36 | kJ/mol | Relay (... Calculated Property |
| IE | 10.25 | eV | Relay (... Calculated Property |
| log10WS | -4.94 | Relay (... Calculated Property | |
| logPoct/wat | 3.240 | Crippen Calculated Property | |
| McVol | 212.550 | ml/mol | McGowan Calculated Property |
| Pc | 2278.41 | kPa | Joback Calculated Property |
| Inp | [2138.00; 2182.00] |
|
|
| Inp | 2138.00 | NIST | |
| Inp | 2146.00 | NIST | |
| Inp | 2157.00 | NIST | |
| Inp | 2173.00 | NIST | |
| Inp | 2182.00 | NIST | |
| Inp | 2162.00 | NIST | |
| Inp | 2162.00 | NIST | |
| I | [3067.00; 3108.00] |
|
|
| I | 3067.00 | NIST | |
| I | 3089.00 | NIST | |
| I | 3103.00 | NIST | |
| I | 3108.00 | NIST | |
| Tboil | 598.04 | K | Relay (... Calculated Property |
| Tc | 885.12 | K | Relay (... Calculated Property |
| Tfus | 313.47 | K | Relay (... Calculated Property |
| Vc | 0.764 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [644.03; 691.97] | J/mol×K | [913.45; 1156.49] |
|
| Cp,gas | 644.03 | J/mol×K | 913.45 | Joback Calculated Property |
| Cp,gas | 654.65 | J/mol×K | 953.96 | Joback Calculated Property |
| Cp,gas | 664.17 | J/mol×K | 994.46 | Joback Calculated Property |
| Cp,gas | 672.62 | J/mol×K | 1034.97 | Joback Calculated Property |
| Cp,gas | 680.05 | J/mol×K | 1075.48 | Joback Calculated Property |
| Cp,gas | 686.49 | J/mol×K | 1115.99 | Joback Calculated Property |
| Cp,gas | 691.97 | J/mol×K | 1156.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to hexyl 3,5-dinitrobenzoate.
Sources
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