- InChI
- InChI=1S/C6H2N4O9/c11-6-3(8(14)15)1-2(7(12)13)4(9(16)17)5(6)10(18)19/h1,11H
- InChI Key
- PXPBDJVBNWDUFM-UHFFFAOYSA-N
- Formula
- C6H2N4O9
- SMILES
-
O=[N+]([O-])c1cc([N+](=O)[O-])
c([N+](=O)[O-])c([N+](=O)[O-]) c1O - Molecular Weight1
- 274.10
- CAS
- 641-16-7
- 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 | 0.9876 | Relay (... Calculated Property | |
| ΔfG° | 70.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -35.80 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 55.40 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.08 | kJ/mol | Relay (... Calculated Property |
| IE | 10.16 | eV | Relay (... Calculated Property |
| log10WS | -3.65 | Relay (... Calculated Property | |
| logPoct/wat | 1.025 | Crippen Calculated Property | |
| McVol | 147.190 | ml/mol | McGowan Calculated Property |
| Pc | 5818.28 | kPa | Joback Calculated Property |
| Tboil | 537.78 | K | Relay (... Calculated Property |
| Tc | 964.20 | K | Relay (... Calculated Property |
| Tfus | 427.51 | K | Relay (... Calculated Property |
| Vc | 0.489 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [417.31; 465.74] | J/mol×K | [1066.28; 1375.51] | 
|
| Cp,gas | 417.31 | J/mol×K | 1066.28 | Joback Calculated Property |
| Cp,gas | 424.16 | J/mol×K | 1117.82 | Joback Calculated Property |
| Cp,gas | 431.25 | J/mol×K | 1169.36 | Joback Calculated Property |
| Cp,gas | 438.77 | J/mol×K | 1220.89 | Joback Calculated Property |
| Cp,gas | 446.90 | J/mol×K | 1272.43 | Joback Calculated Property |
| Cp,gas | 455.83 | J/mol×K | 1323.97 | Joback Calculated Property |
| Cp,gas | 465.74 | J/mol×K | 1375.51 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2,3,4,6-tetranitro.
Sources
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