Chemical Properties of 3-Buten-2-one, 4-phenyl- (CAS 122-57-6)

InChI

InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3

InChI Key

BWHOZHOGCMHOBV-UHFFFAOYSA-N

Formula

C10H10O

SMILES

CC(=O)C=Cc1ccccc1

Molecular Weight¹

146.19

CAS

122-57-6

Other Names

• Acetocinnamone
• Benzalacetone
• Benzylideneacetone
• Methyl «beta»-styryl ketone
• Methyl styryl ketone
• 2-Phenylvinyl methyl ketone
• 4-Phenyl-3-buten-2-one
• 4-Phenylbutenone
• 1-Buten-3-one-1-phenyl
• Benzalaceton
• Styryl methyl ketone
• 4-Phenylbut-3-en-2-one
• 1-Phenyl-1-buten-3-one
• 4-Phenyl-3-butene-2-one
• Ketone, methyl styryl
• Methyl 2-phenylvinyl ketone
• NSC 5605

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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	0.3926		Relay (1.0) Calculated Property
ΔcH°liquid	-5282.30	kJ/mol	NIST
ΔcH°solid	-5262.20	kJ/mol	NIST
ΔfG°	97.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-48.10 ± 3.80	kJ/mol	NIST
ΔfH°solid	-102.00	kJ/mol	NIST
ΔfusH°	17.50	kJ/mol	Joback Calculated Property
ΔvapH°	61.94	kJ/mol	Relay (1.0) Calculated Property
IE	[8.80; 8.80]	eV
IE	8.80	eV	NIST
IE	8.80	eV	NIST
IE	8.80	eV	NIST
IE	8.80 ± 0.10	eV	NIST
log10WS	-1.93		Relay (1.0) Calculated Property
logPoct/wat	2.289		Crippen Calculated Property
McVol	125.270	ml/mol	McGowan Calculated Property
Pc	3333.53	kPa	Joback Calculated Property
Inp	[1323.00; 1346.20]
Inp	1346.20		NIST
Inp	1337.00		NIST
Inp	1323.00		NIST
Inp	1337.00		NIST
I	[2065.00; 2105.00]
I	2095.00		NIST
I	2105.00		NIST
I	2103.00		NIST
I	2065.00		NIST
I	2095.00		NIST
Tboil	534.20	K	NIST
Tc	729.13	K	Relay (1.0) Calculated Property
Tfus	314.00 ± 3.00	K	NIST
Vc	0.445	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[147.28; 375.15]	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			-4.69300e+01
Coefficient B			8.66920e-01
Coefficient C			-6.16500e-04
Coefficient D			1.71660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.28	J/mol×K	273.00	Calculated Property
Cp,gas	190.21	J/mol×K	353.78	Calculated Property
Cp,gas	227.46	J/mol×K	434.56	Calculated Property
Cp,gas	259.59	J/mol×K	515.33	Calculated Property
Cp,gas	287.14	J/mol×K	596.11	Calculated Property
Cp,gas	310.65	J/mol×K	676.89	Calculated Property
Cp,gas	330.66	J/mol×K	757.67	Calculated Property
Cp,gas	347.72	J/mol×K	838.44	Calculated Property
Cp,gas	362.37	J/mol×K	919.22	Calculated Property
Cp,gas	375.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014076; 0.0002136]	Pa×s	[314.00; 516.95]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.13681e+01
Coefficient B			1.50789e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			314.00
Temperature range, max.			516.95
η	0.0014076	Pa×s	314.00	Calculated Property
η	0.0010203	Pa×s	336.55	Calculated Property
η	0.0007701	Pa×s	359.10	Calculated Property
η	0.0006009	Pa×s	381.65	Calculated Property
η	0.0004820	Pa×s	404.20	Calculated Property
η	0.0003958	Pa×s	426.75	Calculated Property
η	0.0003315	Pa×s	449.30	Calculated Property
η	0.0002823	Pa×s	471.85	Calculated Property
η	0.0002440	Pa×s	494.40	Calculated Property
η	0.0002136	Pa×s	516.95	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.59]	kPa	[354.80; 534.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.63887e+01
Coefficient B			-5.85959e+03
Coefficient C			-3.64800e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			354.80
Temperature range, max.			534.00
Pvap	0.13	kPa	354.80	Calculated Property
Pvap	0.39	kPa	374.71	Calculated Property
Pvap	1.03	kPa	394.62	Calculated Property
Pvap	2.43	kPa	414.53	Calculated Property
Pvap	5.28	kPa	434.44	Calculated Property
Pvap	10.66	kPa	454.36	Calculated Property
Pvap	20.17	kPa	474.27	Calculated Property
Pvap	36.10	kPa	494.18	Calculated Property
Pvap	61.57	kPa	514.09	Calculated Property
Pvap	100.59	kPa	534.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Buten-2-one, 4-phenyl-.

Sources

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

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