Chemical Properties of Benzonitrile, 3-fluoro- (CAS 403-54-3)

InChI

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

InChI Key

JZTPKAROPNTQQV-UHFFFAOYSA-N

Formula

C7H4FN

SMILES

N#Cc1cccc(F)c1

Molecular Weight¹

121.11

CAS

403-54-3

Other Names

• 3-Fluorobenzonitrile
• Benzonitrile, m-fluoro-
• m-Cyanofluorobenzene
• m-Fluorobenzonitrile

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• 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
ω	0.3640		Relay (1.0) Calculated Property
ΔfG°	49.21	kJ/mol	Joback Calculated Property
ΔfH°gas	28.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.12	kJ/mol	Joback Calculated Property
ΔvapH°	53.81	kJ/mol	Relay (1.0) Calculated Property
IE	[9.79; 10.03]	eV
IE	9.79	eV	NIST
IE	10.03 ± 0.05	eV	NIST
IE	9.79	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
Pc	3699.95	kPa	Joback Calculated Property
Tboil	455.50 ± 0.50	K	NIST
Tc	693.28	K	Relay (1.0) Calculated Property
Tfus	266.04	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Pressure Dependent Properties

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, 3-fluoro-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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