Chemical Properties of 1,4-Butanedione, 1,4-diphenyl- (CAS 495-71-6)

InChI

InChI=1S/C16H14O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

OSWWFLDIIGGSJV-UHFFFAOYSA-N

Formula

C16H14O2

SMILES

O=C(CCC(=O)c1ccccc1)c1ccccc1

Molecular Weight¹

238.28

CAS

495-71-6

Other Names

• 1,2-Dibenzoylethane
• 1,4-Diphenyl-1,4-butanedione
• 2,2''-Biacetophenone
• Biphenacyl
• Dibenzoylethane
• Ethane, 1,2-dibenzoyl-

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fusH : Enthalpy of fusion 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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• 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	0.6177		Relay (1.0) Calculated Property
ΔcH°solid	[-8041.40; -8036.20]	kJ/mol
ΔcH°solid	-8041.40 ± 1.50	kJ/mol	NIST
ΔcH°solid	-8036.20	kJ/mol	NIST
ΔfG°	50.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-130.42	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-261.00; -255.60]	kJ/mol
ΔfH°solid	-255.60 ± 1.50	kJ/mol	NIST
ΔfH°solid	-261.00	kJ/mol	NIST
ΔfusH°	28.48	kJ/mol	Joback Calculated Property
ΔvapH°	101.24	kJ/mol	Relay (1.0) Calculated Property
IE	9.20 ± 0.05	eV	NIST
log10WS	-4.09		Relay (1.0) Calculated Property
logPoct/wat	3.532		Crippen Calculated Property
McVol	191.920	ml/mol	McGowan Calculated Property
Pc	2587.22	kPa	Joback Calculated Property
S°solid,1 bar	324.79	J/mol×K	NIST
Tboil	617.12	K	Relay (1.0) Calculated Property
Tc	888.12	K	Relay (1.0) Calculated Property
Tfus	[418.15; 418.60]	K
Tfus	418.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	418.60 ± 0.20	K	NIST
Tfus	418.60 ± 0.20	K	NIST
Vc	0.709	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	[291.20; 302.10]	J/mol×K	[296.00; 303.00]
Cp,solid	291.20	J/mol×K	296.00	NIST
Cp,solid	302.10	J/mol×K	303.00	NIST
ΔfusH	[0.22; 38.99]	kJ/mol	[187.00; 418.60]
ΔfusH	0.22	kJ/mol	187.00	NIST
ΔfusH	38.98	kJ/mol	418.60	NIST
ΔfusH	38.99	kJ/mol	418.60	NIST
ΔfusH	38.99	kJ/mol	418.60	NIST
ΔfusH	38.98	kJ/mol	418.60	NIST
ΔfusS	[1.17; 93.30]	J/mol×K	[187.00; 418.60]
ΔfusS	1.17	J/mol×K	187.00	NIST
ΔfusS	93.10	J/mol×K	418.60	NIST
ΔfusS	93.30	J/mol×K	418.60	NIST
ΔfusS	93.10	J/mol×K	418.60	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[232.24; 585.77]	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			-6.47480e+01
Coefficient B			1.31000e+00
Coefficient C			-8.71600e-04
Coefficient D			2.12120e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	232.24	J/mol×K	273.00	Calculated Property
Cp,gas	299.00	J/mol×K	353.78	Calculated Property
Cp,gas	357.33	J/mol×K	434.56	Calculated Property
Cp,gas	407.90	J/mol×K	515.33	Calculated Property
Cp,gas	451.37	J/mol×K	596.11	Calculated Property
Cp,gas	488.41	J/mol×K	676.89	Calculated Property
Cp,gas	519.71	J/mol×K	757.67	Calculated Property
Cp,gas	545.92	J/mol×K	838.44	Calculated Property
Cp,gas	567.71	J/mol×K	919.22	Calculated Property
Cp,gas	585.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017574; 0.0001997]	Pa×s	[418.45; 678.16]	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			-1.20225e+01
Coefficient B			2.37622e+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.			418.45
Temperature range, max.			678.16
η	0.0017574	Pa×s	418.45	Calculated Property
η	0.0012184	Pa×s	447.31	Calculated Property
η	0.0008830	Pa×s	476.16	Calculated Property
η	0.0006639	Pa×s	505.02	Calculated Property
η	0.0005149	Pa×s	533.87	Calculated Property
η	0.0004098	Pa×s	562.73	Calculated Property
η	0.0003335	Pa×s	591.59	Calculated Property
η	0.0002767	Pa×s	620.44	Calculated Property
η	0.0002334	Pa×s	649.30	Calculated Property
η	0.0001997	Pa×s	678.16	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Butanedione, 1,4-diphenyl-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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