Chemical Properties of 1,1'-(P-PHENYLENE)BIS(2-PHENYLETHANEDIONE)

InChI

InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H

InChI Key

FUEGWHHUYNHBNI-UHFFFAOYSA-N

Formula

C22H14O4

SMILES

O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1

Molecular Weight¹

342.35

Other Names

• 1,4-Bis(phenylglyoxaloyl)benzene

• ω : Acentric Factor.
• 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_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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8228		Relay (1.0) Calculated Property
ΔfG°	-53.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-223.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.87	kJ/mol	Joback Calculated Property
ΔvapH°	118.67	kJ/mol	Relay (1.0) Calculated Property
IE	8.95	eV	Relay (1.0) Calculated Property
log10WS	-4.97		Relay (1.0) Calculated Property
logPoct/wat	3.818		Crippen Calculated Property
McVol	255.840	ml/mol	McGowan Calculated Property
Pc	2267.57	kPa	Joback Calculated Property
S°solid,1 bar	381.00	J/mol×K	NIST
Tboil	699.32	K	Relay (1.0) Calculated Property
Tc	1048.72	K	Relay (1.0) Calculated Property
Tfus	443.77	K	Relay (1.0) Calculated Property
Ttriple	[425.10; 425.10]	K
Ttriple	425.10 ± 0.10	K	NIST
Ttriple	425.10 ± 0.10	K	NIST
Vc	0.939	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	435.00	J/mol×K	300.00	NIST
ΔfusH	[32.30; 32.30]	kJ/mol	[402.60; 425.10]
ΔfusH	32.30	kJ/mol	402.60	NIST
ΔfusH	32.30	kJ/mol	402.60	NIST
ΔfusH	32.30	kJ/mol	425.10	NIST
ΔfusS	[76.00; 76.00]	J/mol×K	[402.60; 402.60]
ΔfusS	76.00	J/mol×K	402.60	NIST
ΔfusS	76.00	J/mol×K	402.60	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[306.66; 751.79]	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			-7.50900e+01
Coefficient B			1.68560e+00
Coefficient C			-1.12476e-03
Coefficient D			2.66040e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	306.66	J/mol×K	273.00	Calculated Property
Cp,gas	392.24	J/mol×K	353.78	Calculated Property
Cp,gas	466.83	J/mol×K	434.56	Calculated Property
Cp,gas	531.26	J/mol×K	515.33	Calculated Property
Cp,gas	586.39	J/mol×K	596.11	Calculated Property
Cp,gas	633.04	J/mol×K	676.89	Calculated Property
Cp,gas	672.07	J/mol×K	757.67	Calculated Property
Cp,gas	704.31	J/mol×K	838.44	Calculated Property
Cp,gas	730.60	J/mol×K	919.22	Calculated Property
Cp,gas	751.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005435; 0.0001121]	Pa×s	[629.20; 887.25]	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			-1.29462e+01
Coefficient B			3.41572e+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.			629.20
Temperature range, max.			887.25
η	0.0005435	Pa×s	629.20	Calculated Property
η	0.0004290	Pa×s	657.87	Calculated Property
η	0.0003454	Pa×s	686.54	Calculated Property
η	0.0002829	Pa×s	715.22	Calculated Property
η	0.0002353	Pa×s	743.89	Calculated Property
η	0.0001985	Pa×s	772.56	Calculated Property
η	0.0001694	Pa×s	801.23	Calculated Property
η	0.0001462	Pa×s	829.91	Calculated Property
η	0.0001274	Pa×s	858.58	Calculated Property
η	0.0001121	Pa×s	887.25	Calculated Property

Similar Compounds

Find more compounds similar to 1,1'-(P-PHENYLENE)BIS(2-PHENYLETHANEDIONE).

Sources

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

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