Chemical Properties of Benzenepropanenitrile, «beta»-oxo- (CAS 614-16-4)

InChI

InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2

InChI Key

ZJRCIQAMTAINCB-UHFFFAOYSA-N

Formula

C9H7NO

SMILES

N#CCC(=O)c1ccccc1

Molecular Weight¹

145.16

CAS

614-16-4

Other Names

• .alpha.-cyanoacetophenone
• .beta.-oxobenzenepropanenitrile
• .omega.-cyanoacetophenone
• 2-Cyanoacetyl phenone
• 2-cyanoacetophenone
• 3-Phenyl-3-oxopropanenitrile
• 3-oxo-3-phenylpropanenitrile
• 3-phenyl-3-ketopropionitrile
• Acetonitrile, benzoyl-
• Acetophenone, 2-cyano-
• Cyanoacetophenone
• Hydrocinnamonitrile, «beta»-oxo-
• NSC 4713
• benzenepropanenitrile, .beta.-oxo-
• benzoylacetonitrile
• benzoylcyanomethane
• cyanomethyl phenyl ketone
• phenacyl cyanide
• «alpha»-Cyanoacetophenone
• «omega»-Cyanoacetophenone

• 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_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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_boilr : Boiling point at reduced pressure (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
ΔcH°solid	[-4549.70; -4519.72]	kJ/mol
ΔcH°solid	-4519.72 ± 0.42	kJ/mol	NIST
ΔcH°solid	-4549.70	kJ/mol	NIST
ΔfG°	141.57	kJ/mol	Joback Calculated Property
ΔfH°gas	70.12	kJ/mol	NIST
ΔfH°solid	[-22.30; 7.50]	kJ/mol
ΔfH°solid	-22.30 ± 0.42	kJ/mol	NIST
ΔfH°solid	7.50	kJ/mol	NIST
ΔfusH°	16.21	kJ/mol	Joback Calculated Property
ΔsubH°	92.50	kJ/mol	NIST
ΔvapH°	55.13	kJ/mol	Joback Calculated Property
IE	9.56 ± 0.05	eV	NIST
log10WS	-2.42		Crippen Calculated Property
logPoct/wat	1.783		Crippen Calculated Property
McVol	116.860	ml/mol	McGowan Calculated Property
Pc	3407.89	kPa	Joback Calculated Property
Tboil	587.95	K	Joback Calculated Property
Tc	823.51	K	Joback Calculated Property
Tfus	332.53	K	Joback Calculated Property
Vc	0.464	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[255.84; 306.55]	J/mol×K	[587.95; 823.51]
Cp,gas	255.84	J/mol×K	587.95	Joback Calculated Property
Cp,gas	266.07	J/mol×K	627.21	Joback Calculated Property
Cp,gas	275.54	J/mol×K	666.47	Joback Calculated Property
Cp,gas	284.28	J/mol×K	705.73	Joback Calculated Property
Cp,gas	292.34	J/mol×K	744.99	Joback Calculated Property
Cp,gas	299.75	J/mol×K	784.25	Joback Calculated Property
Cp,gas	306.55	J/mol×K	823.51	Joback Calculated Property
ΔsubH	99.80	kJ/mol	325.50	NIST
ΔvapH	98.50	kJ/mol	298.15	Thermoc...

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Benzenepropanenitrile, «beta»-oxo-.

Sources

• Crippen Method
• Crippen Method
• Thermochemical study of the isomeric compounds: 3-acetylbenzonitrile and benzoylacetonitrile
• Joback Method
• McGowan Method
• NIST Webbook

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