- InChI
- InChI=1S/C8H6FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
- InChI Key
- DAVJMKMVLKOQQC-UHFFFAOYSA-N
- Formula
- C8H6FN
- SMILES
- N#CCc1ccccc1F
- Molecular Weight1
- 135.14
- Other Names
-
- o-Fluorophenylacetonitrile
- 2-Fluorophenylacetonitrile
- 2-Fluorobenzyl cyanide
- o-Fluorobenzyl cyanide
- Acetonitrile, (o-fluorophenyl)-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 6.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.57 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.892 | Crippen Calculated Property | |
| McVol | 102.970 | ml/mol | McGowan Calculated Property |
| Tboil | 483.58 | K | Relay (1.0) Calculated Property |
| Tc | 725.22 | K | Relay (1.0) Calculated Property |
| Tfus | 300.80 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 388.70 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [130.06; 294.04] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -8.99000e-01 | |||
| Coefficient B | 5.72000e-01 | |||
| Coefficient C | -3.60960e-04 | |||
| Coefficient D | 8.39000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 130.06 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 160.00 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 186.39 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 209.49 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 229.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 246.92 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 261.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 274.39 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 285.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 294.04 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetonitrile, 2-fluoro-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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