Chemical Properties of 1,3-Butanedione, 1-phenyl- (CAS 93-91-4)

InChI

InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChI Key

CVBUKMMMRLOKQR-UHFFFAOYSA-N

Formula

C10H10O2

SMILES

CC(=O)CC(=O)c1ccccc1

Molecular Weight¹

162.19

CAS

93-91-4

Other Names

• «alpha»-Acetylacetophenone
• Acetoacetophenone
• Acetylbenzoylmethane
• Benzoylacetone
• 1-Benzoyl-2-propanone
• 1-Phenyl-1,3-butanedione
• 2-Acetylacetophenone
• 2-Propanone, benzoyl-
• 1-Benzoylacetone
• Benzoyl-aceton
• NSC 4015
• 1-phenylbutane-1,3-dione

• 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°_liquid : Liquid phase 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).
• 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
ΔcH°liquid	-5024.50 ± 5.40	kJ/mol	NIST
ΔcH°solid	-5029.10 ± 2.50	kJ/mol	NIST
ΔfG°	-112.11	kJ/mol	Joback Calculated Property
ΔfH°gas	[-284.40; -244.10]	kJ/mol
ΔfH°gas	-244.10 ± 2.90	kJ/mol	NIST
ΔfH°gas	-251.30 ± 2.90	kJ/mol	NIST
ΔfH°gas	-284.40	kJ/mol	NIST
ΔfH°liquid	-340.00 ± 4.60	kJ/mol	NIST
ΔfH°solid	-335.10 ± 2.80	kJ/mol	NIST
ΔfusH°	18.89	kJ/mol	Joback Calculated Property
ΔsubH°	[83.80; 91.01]	kJ/mol
ΔsubH°	91.01 ± 0.63	kJ/mol	NIST
ΔsubH°	91.00 ± 0.60	kJ/mol	NIST
ΔsubH°	83.80	kJ/mol	NIST
ΔvapH°	55.60	kJ/mol	NIST
IE	9.10	eV	NIST
log10WS	-2.25		Crippen Calculated Property
logPoct/wat	1.848		Crippen Calculated Property
McVol	131.140	ml/mol	McGowan Calculated Property
Pc	3376.28	kPa	Joback Calculated Property
Inp	[1656.00; 1656.00]
Inp	1656.00		NIST
Inp	1656.00		NIST
Tboil	533.15 ± 3.00	K	NIST
Tc	786.27	K	Joback Calculated Property
Tfus	[331.00; 333.15]	K
Tfus	331.00 ± 3.00	K	NIST
Tfus	333.15 ± 1.00	K	NIST
Vc	0.499	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[293.17; 356.75]	J/mol×K	[562.62; 786.27]
Cp,gas	293.17	J/mol×K	562.62	Joback Calculated Property
Cp,gas	305.78	J/mol×K	599.90	Joback Calculated Property
Cp,gas	317.53	J/mol×K	637.17	Joback Calculated Property
Cp,gas	328.47	J/mol×K	674.45	Joback Calculated Property
Cp,gas	338.63	J/mol×K	711.72	Joback Calculated Property
Cp,gas	348.04	J/mol×K	749.00	Joback Calculated Property
Cp,gas	356.75	J/mol×K	786.27	Joback Calculated Property
η	[0.0002832; 0.0026820]	Pa×s	[328.74; 562.62]
η	0.0026820	Pa×s	328.74	Joback Calculated Property
η	0.0015118	Pa×s	367.72	Joback Calculated Property
η	0.0009511	Pa×s	406.70	Joback Calculated Property
η	0.0006489	Pa×s	445.68	Joback Calculated Property
η	0.0004708	Pa×s	484.66	Joback Calculated Property
η	0.0003583	Pa×s	523.64	Joback Calculated Property
η	0.0002832	Pa×s	562.62	Joback Calculated Property
ΔsubH	[83.70; 83.76]	kJ/mol	[289.00; 331.30]
ΔsubH	83.70	kJ/mol	289.00	NIST
ΔsubH	83.76 ± 0.42	kJ/mol	331.30	NIST

Similar Compounds

Find more compounds similar to 1,3-Butanedione, 1-phenyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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