- InChI
- InChI=1S/C8H5FN2O2/c9-7-1-2-8(11(12)13)6(5-7)3-4-10/h1-2,5H,3H2
- InChI Key
- YETOJTGGLXHUCS-UHFFFAOYSA-N
- Formula
- C8H5FN2O2
- SMILES
- N#CCc1cc(F)ccc1[N+](=O)[O-]
- Molecular Weight1
- 180.14
- CAS
- 3456-75-5
- Other Names
-
- Acetonitrile, (5-fluoro-2-nitrophenyl)-
- 5-Fluoro-2-nitrophenylacetonitrile
- Acetonitrile, 2-(5-fluoro-2-nitrophenyl)-
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 83.55 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -36.85 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.25 | kJ/mol | Joback Calculated Property |
| log10WS | -3.12 | Crippen Calculated Property | |
| logPoct/wat | 1.800 | Crippen Calculated Property | |
| McVol | 120.390 | ml/mol | McGowan Calculated Property |
| Pc | 3291.59 | kPa | Joback Calculated Property |
| Tboil | 672.27 | K | Joback Calculated Property |
| Tc | 918.76 | K | Joback Calculated Property |
| Tfus | 440.57 | K | Joback Calculated Property |
| Vc | 0.501 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [285.90; 327.87] | J/mol×K | [672.27; 918.76] | 
|
| Cp,gas | 285.90 | J/mol×K | 672.27 | Joback Calculated Property |
| Cp,gas | 294.50 | J/mol×K | 713.35 | Joback Calculated Property |
| Cp,gas | 302.42 | J/mol×K | 754.43 | Joback Calculated Property |
| Cp,gas | 309.68 | J/mol×K | 795.51 | Joback Calculated Property |
| Cp,gas | 316.33 | J/mol×K | 836.59 | Joback Calculated Property |
| Cp,gas | 322.38 | J/mol×K | 877.68 | Joback Calculated Property |
| Cp,gas | 327.87 | J/mol×K | 918.76 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetonitrile, 5-fluoro-2-nitro-.
Sources
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