Chemical Properties of Benzonitrile, 4-acetyl-

InChI

InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3

InChI Key

NLPHXWGWBKZSJC-UHFFFAOYSA-N

Formula

C9H7NO

SMILES

CC(=O)c1ccc(C#N)cc1

Molecular Weight¹

145.16

Other Names

• Benzonitrile, p-acetyl-
• p-Cyanoacetophenone
• Paracyanoacetophenone
• 4-Acetylbenzonitrile
• 4-Cyanoacetophenone
• 4'-Cyanoacetophenone
• p-Acetylbenzonitrile
• 4-Cyanophenyl methyl ketone

• 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).
• 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	0.4906		Relay (1.0) Calculated Property
PAff	826.80	kJ/mol	NIST
BasG	795.00	kJ/mol	NIST
EA	1.13 ± 0.10	eV	NIST
ΔfG°	131.94	kJ/mol	Joback Calculated Property
ΔfH°gas	40.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.82	kJ/mol	Joback Calculated Property
ΔvapH°	76.62	kJ/mol	Relay (1.0) Calculated Property
IE	[9.78; 9.82]	eV
IE	9.78	eV	NIST
IE	9.82	eV	NIST
log10WS	-2.02		Relay (1.0) Calculated Property
logPoct/wat	1.761		Crippen Calculated Property
McVol	116.860	ml/mol	McGowan Calculated Property
Pc	3348.98	kPa	Joback Calculated Property
Tboil	543.37	K	Relay (1.0) Calculated Property
Tc	780.06	K	Relay (1.0) Calculated Property
Tfus	364.43	K	Relay (1.0) Calculated Property
Vc	0.430	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.00; 327.58]	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			-5.40000e-01
Coefficient B			6.27220e-01
Coefficient C			-3.80260e-04
Coefficient D			8.11600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.00	J/mol×K	273.00	Calculated Property
Cp,gas	177.36	J/mol×K	353.78	Calculated Property
Cp,gas	206.87	J/mol×K	434.56	Calculated Property
Cp,gas	232.81	J/mol×K	515.33	Calculated Property
Cp,gas	255.42	J/mol×K	596.11	Calculated Property
Cp,gas	274.96	J/mol×K	676.89	Calculated Property
Cp,gas	291.69	J/mol×K	757.67	Calculated Property
Cp,gas	305.87	J/mol×K	838.44	Calculated Property
Cp,gas	317.74	J/mol×K	919.22	Calculated Property
Cp,gas	327.58	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzonitrile, 4-acetyl-.

Sources

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

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