Chemical Properties of Benzaldehyde, 4-fluoro- (CAS 459-57-4)

InChI

InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H

InChI Key

UOQXIWFBQSVDPP-UHFFFAOYSA-N

Formula

C7H5FO

SMILES

O=Cc1ccc(F)cc1

Molecular Weight¹

124.11

CAS

459-57-4

Other Names

• Benzaldehyde, p-fluoro-
• p-Fluorobenzaldehyde
• 4-Fluorobenzaldehyde
• para-Fluorobenzaldehyde

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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).
• I_np : Non-polar retention indices.
• 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	0.3727		Relay (1.0) Calculated Property
PAff	827.10	kJ/mol	NIST
BasG	795.30	kJ/mol	NIST
EA	0.49 ± 0.02	eV	NIST
ΔfG°	-183.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-264.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.91	kJ/mol	Joback Calculated Property
ΔvapH°	55.00	kJ/mol	Relay (1.0) Calculated Property
IE	9.60	eV	NIST
log10WS	-1.46		Relay (1.0) Calculated Property
logPoct/wat	1.638		Crippen Calculated Property
McVol	89.070	ml/mol	McGowan Calculated Property
Pc	4189.32	kPa	Joback Calculated Property
Inp	[936.00; 948.30]
Inp	942.50		NIST
Inp	948.30		NIST
Inp	936.00		NIST
Tboil	452.50 ± 0.50	K	NIST
Tc	684.88	K	Relay (1.0) Calculated Property
Tfus	278.49	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	[112.38; 256.75]	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			-5.59000e+00
Coefficient B			5.16700e-01
Coefficient C			-3.30560e-04
Coefficient D			7.62000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	112.38	J/mol×K	273.00	Calculated Property
Cp,gas	139.21	J/mol×K	353.78	Calculated Property
Cp,gas	162.78	J/mol×K	434.56	Calculated Property
Cp,gas	183.32	J/mol×K	515.33	Calculated Property
Cp,gas	201.10	J/mol×K	596.11	Calculated Property
Cp,gas	216.34	J/mol×K	676.89	Calculated Property
Cp,gas	229.28	J/mol×K	757.67	Calculated Property
Cp,gas	240.17	J/mol×K	838.44	Calculated Property
Cp,gas	249.24	J/mol×K	919.22	Calculated Property
Cp,gas	256.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzaldehyde, 4-fluoro-.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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