Chemical Properties of 1,3-Butanedione, 1-phenyl-

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

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

• 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°_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
ω	0.4859		Relay (1.0) Calculated Property
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	-1.63		Relay (1.0) 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	759.45	K	Relay (1.0) Calculated Property
Tfus	[331.00; 333.15]	K
Tfus	331.00 ± 3.00	K	NIST
Tfus	333.15 ± 1.00	K	NIST
Vc	0.471	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[162.21; 394.75]	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			-2.53890e+01
Coefficient B			8.18920e-01
Coefficient C			-5.14000e-04
Coefficient D			1.15220e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	162.21	J/mol×K	273.00	Calculated Property
Cp,gas	205.10	J/mol×K	353.78	Calculated Property
Cp,gas	242.87	J/mol×K	434.56	Calculated Property
Cp,gas	275.89	J/mol×K	515.33	Calculated Property
Cp,gas	304.54	J/mol×K	596.11	Calculated Property
Cp,gas	329.16	J/mol×K	676.89	Calculated Property
Cp,gas	350.13	J/mol×K	757.67	Calculated Property
Cp,gas	367.81	J/mol×K	838.44	Calculated Property
Cp,gas	382.56	J/mol×K	919.22	Calculated Property
Cp,gas	394.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0025402; 0.0003035]	Pa×s	[332.07; 550.59]	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			-1.13292e+01
Coefficient B			1.77784e+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.			332.07
Temperature range, max.			550.59
η	0.0025402	Pa×s	332.07	Calculated Property
η	0.0017638	Pa×s	356.35	Calculated Property
η	0.0012831	Pa×s	380.63	Calculated Property
η	0.0009697	Pa×s	404.91	Calculated Property
η	0.0007564	Pa×s	429.19	Calculated Property
η	0.0006059	Pa×s	453.47	Calculated Property
η	0.0004965	Pa×s	477.75	Calculated Property
η	0.0004147	Pa×s	502.03	Calculated Property
η	0.0003522	Pa×s	526.31	Calculated Property
η	0.0003035	Pa×s	550.59	Calculated Property

Similar Compounds

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

Sources

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

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