- InChI
- InChI=1S/C12H4N6O12/c19-13(20)5-1-7(15(23)24)11(8(2-5)16(25)26)12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H
- InChI Key
- PJTZYMXZEQWUHG-UHFFFAOYSA-N
- Formula
- C12H4N6O12
- SMILES
-
O=[N+]([O-])c1cc([N+](=O)[O-])
c(-c2c([N+](=O)[O-])cc([N+](=O )[O-])cc2[N+](=O)[O-])c([N+](= O)[O-])c1 - Molecular Weight1
- 424.19
- CAS
- 4433-16-3
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase 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 | 1.2047 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -5362.00 ± 4.00 | kJ/mol | NIST |
| ΔfG° | 430.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 226.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | 68.20 ± 8.40 | kJ/mol | NIST |
| ΔfusH° | 80.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 126.49 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.803 | Crippen Calculated Property | |
| McVol | 236.940 | ml/mol | McGowan Calculated Property |
| Pc | 3356.75 | kPa | Joback Calculated Property |
| Tboil | 628.97 | K | Relay (1.0) Calculated Property |
| Tc | 1127.04 | K | Relay (1.0) Calculated Property |
| Tfus | 478.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.772 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [673.39; 685.43] | J/mol×K | [1468.24; 1809.37] | 
|
| Cp,gas | 685.43 | J/mol×K | 1468.24 | Joback Calculated Property |
| Cp,gas | 683.90 | J/mol×K | 1525.10 | Joback Calculated Property |
| Cp,gas | 681.96 | J/mol×K | 1581.95 | Joback Calculated Property |
| Cp,gas | 679.77 | J/mol×K | 1638.81 | Joback Calculated Property |
| Cp,gas | 677.50 | J/mol×K | 1695.66 | Joback Calculated Property |
| Cp,gas | 675.32 | J/mol×K | 1752.52 | Joback Calculated Property |
| Cp,gas | 673.39 | J/mol×K | 1809.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,2',4,4',6,6'-Hexanitrobiphenyl.
Sources
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