Chemical Properties of Benzoic acid, 4-fluoro- (CAS 456-22-4)

InChI

InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

InChI Key

BBYDXOIZLAWGSL-UHFFFAOYSA-N

Formula

C7H5FO2

SMILES

O=C(O)c1ccc(F)cc1

Molecular Weight¹

140.11

CAS

456-22-4

Other Names

• 4-fluorobenzoic acid
• Benzoic acid, p-fluoro-
• p-fluorobenzoic acid
• para-Fluorobenzoic acid

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6374		Relay (1.0) Calculated Property
ΔcH°solid	[-3094.70; -3061.50]	kJ/mol
ΔcH°solid	-3063.80 ± 0.80	kJ/mol	NIST
ΔcH°solid	-3063.20 ± 0.88	kJ/mol	NIST
ΔcH°solid	-3061.50 ± 1.20	kJ/mol	NIST
ΔcH°solid	-3094.70	kJ/mol	NIST
ΔfG°	-427.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-520.47	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-586.80; -584.70]	kJ/mol
ΔfH°solid	-584.70 ± 0.90	kJ/mol	NIST
ΔfH°solid	-584.90	kJ/mol	NIST
ΔfH°solid	-586.80 ± 1.60	kJ/mol	NIST
ΔfusH°	20.76	kJ/mol	Joback Calculated Property
ΔsubH°	[91.30; 93.10]	kJ/mol
ΔsubH°	91.30 ± 3.00	kJ/mol	NIST
ΔsubH°	93.10 ± 3.80	kJ/mol	NIST
ΔvapH°	82.55	kJ/mol	Relay (1.0) Calculated Property
IE	9.90 ± 0.20	eV	NIST
log10WS	-2.07		Aq. Solubility Prediction
logPoct/wat	1.524		Crippen Calculated Property
McVol	94.940	ml/mol	McGowan Calculated Property
Pc	4271.86	kPa	Joback Calculated Property
Tboil	508.57	K	Relay (1.0) Calculated Property
Tc	736.92	K	Relay (1.0) Calculated Property
Tfus	456.10	K	Thermochemistry of halogenobenzoic acids as an access to PC-SAFT solubility modeling
Vc	0.344	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[204.04; 247.75]	J/mol×K	[536.20; 758.08]
Cp,gas	204.04	J/mol×K	536.20	Joback Calculated Property
Cp,gas	212.77	J/mol×K	573.18	Joback Calculated Property
Cp,gas	220.88	J/mol×K	610.16	Joback Calculated Property
Cp,gas	228.40	J/mol×K	647.14	Joback Calculated Property
Cp,gas	235.37	J/mol×K	684.12	Joback Calculated Property
Cp,gas	241.80	J/mol×K	721.10	Joback Calculated Property
Cp,gas	247.75	J/mol×K	758.08	Joback Calculated Property
ΔfusH	20.90	kJ/mol	451.20	NIST
ΔsubH	91.20 ± 1.30	kJ/mol	370.00	NIST

Similar Compounds

Find more compounds similar to Benzoic acid, 4-fluoro-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Thermochemistry of halogenobenzoic acids as an access to PC-SAFT solubility modeling
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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