- InChI
- InChI=1S/C7H3N3O4/c8-4-5-6(9(11)12)2-1-3-7(5)10(13)14/h1-3H
- InChI Key
- ZYDGHQSJZAFMLU-UHFFFAOYSA-N
- Formula
- C7H3N3O4
- SMILES
-
N#Cc1c([N+](=O)[O-])cccc1[N+](
=O)[O-] - Molecular Weight1
- 193.12
- CAS
- 35213-00-4
- 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 | 0.6636 | Relay (1.0) Calculated Property | |
| ΔfG° | 305.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 217.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.36 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.375 | Crippen Calculated Property | |
| McVol | 121.950 | ml/mol | McGowan Calculated Property |
| Pc | 3955.54 | kPa | Joback Calculated Property |
| Tboil | 571.35 | K | Relay (1.0) Calculated Property |
| Tc | 862.13 | K | Relay (1.0) Calculated Property |
| Tfus | 413.52 | K | Relay (1.0) Calculated Property |
| Vc | 0.416 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [301.41; 331.29] | J/mol×K | [801.96; 1084.43] | 
|
| Cp,gas | 301.41 | J/mol×K | 801.96 | Joback Calculated Property |
| Cp,gas | 308.14 | J/mol×K | 849.04 | Joback Calculated Property |
| Cp,gas | 314.11 | J/mol×K | 896.12 | Joback Calculated Property |
| Cp,gas | 319.35 | J/mol×K | 943.19 | Joback Calculated Property |
| Cp,gas | 323.93 | J/mol×K | 990.27 | Joback Calculated Property |
| Cp,gas | 327.90 | J/mol×K | 1037.35 | Joback Calculated Property |
| Cp,gas | 331.29 | J/mol×K | 1084.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Dinitrobenzonitrile.
Sources
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