- InChI
- InChI=1S/C21H22N2O6/c1-3-5-19(21(25)15-8-12-17(13-9-15)23(28)29)18(4-2)20(24)14-6-10-16(11-7-14)22(26)27/h6-13,18-19H,3-5H2,1-2H3
- InChI Key
- MDLFKHBGARTENC-UHFFFAOYSA-N
- Formula
- C21H22N2O6
- SMILES
-
CCCC(C(=O)c1ccc([N+](=O)[O-])c
c1)C(CC)C(=O)c1ccc([N+](=O)[O- ])cc1 - Molecular Weight1
- 398.41
- CAS
- 116435-50-8
- 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).
- 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° | 139.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -283.89 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 56.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 114.11 | kJ/mol | Joback Calculated Property |
| log10WS | -7.35 | Crippen Calculated Property | |
| logPoct/wat | 5.011 | Crippen Calculated Property | |
| McVol | 297.210 | ml/mol | McGowan Calculated Property |
| Pc | 1685.18 | kPa | Joback Calculated Property |
| Tboil | 1153.74 | K | Joback Calculated Property |
| Tc | 1423.27 | K | Joback Calculated Property |
| Tfus | 761.39 | K | Joback Calculated Property |
| Vc | 1.159 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [970.90; 1013.02] | J/mol×K | [1153.74; 1423.27] | 
|
| Cp,gas | 970.90 | J/mol×K | 1153.74 | Joback Calculated Property |
| Cp,gas | 979.83 | J/mol×K | 1198.66 | Joback Calculated Property |
| Cp,gas | 987.81 | J/mol×K | 1243.58 | Joback Calculated Property |
| Cp,gas | 994.98 | J/mol×K | 1288.50 | Joback Calculated Property |
| Cp,gas | 1001.47 | J/mol×K | 1333.42 | Joback Calculated Property |
| Cp,gas | 1007.44 | J/mol×K | 1378.35 | Joback Calculated Property |
| Cp,gas | 1013.02 | J/mol×K | 1423.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Di-p-nitro-benzoyl-heptane.
Sources
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