Chemical Properties of Benzonitrile, 2-fluoro-

InChI

InChI=1S/C7H4FN/c8-7-4-2-1-3-6(7)5-9/h1-4H

InChI Key

GDHXJNRAJRCGMX-UHFFFAOYSA-N

Formula

C7H4FN

SMILES

N#Cc1ccccc1F

Molecular Weight¹

121.11

Other Names

• Benzonitrile, o-fluoro-
• o-Cyanofluorobenzene
• o-Fluorobenzonitrile
• 2-Fluorobenzonitrile

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	27.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.12	kJ/mol	Joback Calculated Property
ΔvapH°	53.96	kJ/mol	Relay (1.0) Calculated Property
IE	[9.78; 9.78]	eV
IE	9.78	eV	NIST
IE	9.78	eV	NIST
log10WS	-1.72		Relay (1.0) Calculated Property
logPoct/wat	1.697		Crippen Calculated Property
McVol	88.880	ml/mol	McGowan Calculated Property
Tboil	451.52	K	Relay (1.0) Calculated Property
Tc	691.92	K	Relay (1.0) Calculated Property
Tfus	298.89	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[363.00; 366.50]	K	[2.80; 2.90]
Tboilr	363.20	K	2.80	NIST
Tboilr	363.00	K	2.80	NIST
Tboilr	366.50 ± 1.50	K	2.90	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[108.85; 242.45]	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			1.00000e-02
Coefficient B			4.77000e-01
Coefficient C			-3.06560e-04
Coefficient D			7.20000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	108.85	J/mol×K	273.00	Calculated Property
Cp,gas	133.58	J/mol×K	353.78	Calculated Property
Cp,gas	155.31	J/mol×K	434.56	Calculated Property
Cp,gas	174.26	J/mol×K	515.33	Calculated Property
Cp,gas	190.67	J/mol×K	596.11	Calculated Property
Cp,gas	204.76	J/mol×K	676.89	Calculated Property
Cp,gas	216.75	J/mol×K	757.67	Calculated Property
Cp,gas	226.88	J/mol×K	838.44	Calculated Property
Cp,gas	235.37	J/mol×K	919.22	Calculated Property
Cp,gas	242.45	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzonitrile, 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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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