- InChI
- InChI=1S/C8H6N2O3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2
- InChI Key
- HFRYXZNUOFIXGS-UHFFFAOYSA-N
- Formula
- C8H6N2O3
- SMILES
- N#CCOc1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 178.14
- CAS
- 33901-46-1
- 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 | 0.6569 | Relay (... Calculated Property | |
| ΔfG° | 182.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 63.64 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 24.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.72 | kJ/mol | Relay (... Calculated Property |
| IE | 9.47 | eV | Relay (... Calculated Property |
| log10WS | -2.99 | Relay (... Calculated Property | |
| logPoct/wat | 1.497 | Crippen Calculated Property | |
| McVol | 124.490 | ml/mol | McGowan Calculated Property |
| Pc | 3460.21 | kPa | Joback Calculated Property |
| Tboil | 568.63 | K | Relay (... Calculated Property |
| Tc | 824.63 | K | Relay (... Calculated Property |
| Tfus | 399.55 | K | Relay (... Calculated Property |
| Vc | 0.435 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [301.29; 345.38] | J/mol×K | [690.44; 943.89] | 
|
| Cp,gas | 301.29 | J/mol×K | 690.44 | Joback Calculated Property |
| Cp,gas | 310.51 | J/mol×K | 732.68 | Joback Calculated Property |
| Cp,gas | 318.95 | J/mol×K | 774.92 | Joback Calculated Property |
| Cp,gas | 326.64 | J/mol×K | 817.16 | Joback Calculated Property |
| Cp,gas | 333.59 | J/mol×K | 859.41 | Joback Calculated Property |
| Cp,gas | 339.83 | J/mol×K | 901.65 | Joback Calculated Property |
| Cp,gas | 345.38 | J/mol×K | 943.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrophenoxyacetonitrile.
Sources
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