Chemical Properties of o-Fluoroacetophenone (CAS 445-27-2)

InChI

InChI=1S/C8H7FO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3

InChI Key

QMATYTFXDIWACW-UHFFFAOYSA-N

Formula

C8H7FO

SMILES

CC(=O)c1ccccc1F

Molecular Weight¹

138.14

CAS

445-27-2

Other Names

• 2'-Fluoroacetophenone
• 2-Fluoroacetophenone
• Acetophenone, 2'-fluoro
• Ethanone, 1-(2-fluorophenyl)-

• ω : Acentric Factor.
• 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_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	0.3964		Relay (1.0) Calculated Property
EA	0.44 ± 0.01	eV	NIST
ΔfG°	-204.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-317.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.81	kJ/mol	Joback Calculated Property
ΔvapH°	56.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-1.74		Relay (1.0) Calculated Property
logPoct/wat	2.028		Crippen Calculated Property
McVol	103.160	ml/mol	McGowan Calculated Property
Pc	3664.21	kPa	Joback Calculated Property
Inp	[1005.00; 1073.40]
Inp	1005.00		NIST
Inp	1006.40		NIST
Inp	1019.60		NIST
Inp	1065.70		NIST
Inp	1068.40		NIST
Inp	1071.60		NIST
Inp	1026.40		NIST
Inp	1073.40		NIST
Inp	1005.00		NIST
Inp	1005.00		NIST
Inp	1071.60		NIST
Tboil	461.00 ± 1.00	K	NIST
Tc	689.86	K	Relay (1.0) Calculated Property
Tfus	270.75	K	Relay (1.0) Calculated Property
Vc	0.382	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[129.61; 306.58]	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			-1.05400e+01
Coefficient B			6.09220e-01
Coefficient C			-3.73260e-04
Coefficient D			8.11600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	129.61	J/mol×K	273.00	Calculated Property
Cp,gas	161.87	J/mol×K	353.78	Calculated Property
Cp,gas	190.37	J/mol×K	434.56	Calculated Property
Cp,gas	215.39	J/mol×K	515.33	Calculated Property
Cp,gas	237.18	J/mol×K	596.11	Calculated Property
Cp,gas	255.99	J/mol×K	676.89	Calculated Property
Cp,gas	272.07	J/mol×K	757.67	Calculated Property
Cp,gas	285.70	J/mol×K	838.44	Calculated Property
Cp,gas	297.11	J/mol×K	919.22	Calculated Property
Cp,gas	306.58	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to o-Fluoroacetophenone.

Sources

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

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