Chemical Properties of Benzaldehyde, 2-fluoro- (CAS 446-52-6)

InChI

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

InChI Key

ZWDVQMVZZYIAHO-UHFFFAOYSA-N

Formula

C7H5FO

SMILES

O=Cc1ccccc1F

Molecular Weight¹

124.11

CAS

446-52-6

Other Names

• Benzaldehyde, o-fluoro-
• o-Fluorobenzaldehyde
• 2-Fluorobenzaldehyde
• ortho-Fluorobenzaldehyde

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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).
• 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
EA	0.64 ± 0.04	eV	NIST
ΔfH°gas	-260.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.91	kJ/mol	Joback Calculated Property
ΔvapH°	52.66	kJ/mol	Relay (1.0) Calculated Property
IE	9.55	eV	Relay (1.0) Calculated Property
log10WS	-1.35		Relay (1.0) Calculated Property
logPoct/wat	1.638		Crippen Calculated Property
McVol	89.070	ml/mol	McGowan Calculated Property
Inp	[931.00; 947.30]
Inp	941.50		NIST
Inp	947.30		NIST
Inp	931.00		NIST
Inp	941.50		NIST
Tboil	448.20	K	NIST
Tc	693.80	K	Relay (1.0) Calculated Property
Tfus	260.30	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	[343.00; 363.70]	K	[2.70; 6.10]
Tboilr	343.00	K	2.70	NIST
Tboilr	363.70	K	6.10	NIST

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, 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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