- InChI
- InChI=1S/C13H16N2O6/c1-3-4-5-9(2)21-13(16)10-6-11(14(17)18)8-12(7-10)15(19)20/h6-9H,3-5H2,1-2H3
- InChI Key
- ZQARXIOVXXLMCF-UHFFFAOYSA-N
- Formula
- C13H16N2O6
- SMILES
-
CCCCC(C)OC(=O)c1cc([N+](=O)[O-
])cc([N+](=O)[O-])c1 - Molecular Weight1
- 296.28
- 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).
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | -13.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -369.66 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 44.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.08 | kJ/mol | Joback Calculated Property |
| log10WS | -5.22 | Crippen Calculated Property | |
| logPoct/wat | 3.239 | Crippen Calculated Property | |
| McVol | 212.550 | ml/mol | McGowan Calculated Property |
| Pc | 2295.91 | kPa | Joback Calculated Property |
| Inp | 2140.00 | NIST | |
| Tboil | 913.01 | K | Joback Calculated Property |
| Tc | 1159.53 | K | Joback Calculated Property |
| Tfus | 632.11 | K | Joback Calculated Property |
| Vc | 0.838 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [644.58; 692.45] | J/mol×K | [913.01; 1159.53] | 
|
| Cp,gas | 644.58 | J/mol×K | 913.01 | Joback Calculated Property |
| Cp,gas | 655.30 | J/mol×K | 954.10 | Joback Calculated Property |
| Cp,gas | 664.87 | J/mol×K | 995.18 | Joback Calculated Property |
| Cp,gas | 673.34 | J/mol×K | 1036.27 | Joback Calculated Property |
| Cp,gas | 680.72 | J/mol×K | 1077.36 | Joback Calculated Property |
| Cp,gas | 687.08 | J/mol×K | 1118.45 | Joback Calculated Property |
| Cp,gas | 692.45 | J/mol×K | 1159.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Hexan-2-yl 3,5-dinitrobenzoate.
Sources
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