- InChI
- InChI=1S/C18H18N4O8/c23-19(24)15-9-7-13(17(11-15)21(27)28)5-3-1-2-4-6-14-8-10-16(20(25)26)12-18(14)22(29)30/h7-12H,1-6H2
- InChI Key
- PQJHKEMRVXUDLF-UHFFFAOYSA-N
- Formula
- C18H18N4O8
- SMILES
-
O=[N+]([O-])c1ccc(CCCCCCc2ccc(
[N+](=O)[O-])cc2[N+](=O)[O-])c ([N+](=O)[O-])c1 - Molecular Weight1
- 418.36
- CAS
- 6279-98-7
- 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).
- 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 | 1.2138 | Relay (... Calculated Property | |
| ΔfG° | 429.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 36.25 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 74.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 137.66 | kJ/mol | Relay (... Calculated Property |
| IE | 10.17 | eV | Relay (... Calculated Property |
| log10WS | -6.66 | Relay (... Calculated Property | |
| logPoct/wat | 4.665 | Crippen Calculated Property | |
| McVol | 286.640 | ml/mol | McGowan Calculated Property |
| Pc | 1896.95 | kPa | Joback Calculated Property |
| Tboil | 672.84 | K | Relay (... Calculated Property |
| Tc | 1069.40 | K | Relay (... Calculated Property |
| Tfus | 391.02 | K | Relay (... Calculated Property |
| Vc | 0.992 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [943.18; 976.28] | J/mol×K | [1291.88; 1588.46] | 
|
| Cp,gas | 943.18 | J/mol×K | 1291.88 | Joback Calculated Property |
| Cp,gas | 949.64 | J/mol×K | 1341.31 | Joback Calculated Property |
| Cp,gas | 955.50 | J/mol×K | 1390.74 | Joback Calculated Property |
| Cp,gas | 960.92 | J/mol×K | 1440.17 | Joback Calculated Property |
| Cp,gas | 966.08 | J/mol×K | 1489.60 | Joback Calculated Property |
| Cp,gas | 971.14 | J/mol×K | 1539.03 | Joback Calculated Property |
| Cp,gas | 976.28 | J/mol×K | 1588.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,6-Di-(2,4-dinitro-phenyl)-hexane.
Sources
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