Chemical Properties of Ethanone, 1,1'-(1,4-phenylene)bis- (CAS 1009-61-6)

InChI

InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3

InChI Key

SKBBQSLSGRSQAJ-UHFFFAOYSA-N

Formula

C10H10O2

SMILES

CC(=O)c1ccc(C(C)=O)cc1

Molecular Weight¹

162.19

CAS

1009-61-6

Other Names

• 1,4-Diacetylbenzene
• Benzene, p-diacetyl-
• p-Acetylacetophenone
• p-Diacetylbenzene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• 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_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).
• 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	0.5352		Relay (1.0) Calculated Property
PAff	850.80	kJ/mol	NIST
BasG	821.00	kJ/mol	NIST
EA	[1.04; 1.06]	eV
EA	1.06 ± 0.09	eV	NIST
EA	1.04 ± 0.09	eV	NIST
ΔfG°	-121.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-296.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.51	kJ/mol	Joback Calculated Property
ΔvapH°	79.05	kJ/mol	Relay (1.0) Calculated Property
IE	9.61	eV	NIST
log10WS	-2.56		Relay (1.0) Calculated Property
logPoct/wat	2.092		Crippen Calculated Property
McVol	131.140	ml/mol	McGowan Calculated Property
Pc	3318.18	kPa	Joback Calculated Property
Inp	[1451.00; 1470.00]
Inp	1470.00		NIST
Inp	1451.00		NIST
Inp	1451.00		NIST
Inp	1470.00		NIST
Tboil	541.65	K	Relay (1.0) Calculated Property
Tc	760.39	K	Relay (1.0) Calculated Property
Tfus	385.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.492	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[164.76; 391.71]	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			-1.10900e+01
Coefficient B			7.59440e-01
Coefficient C			-4.46960e-04
Coefficient D			9.03200e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	164.76	J/mol×K	273.00	Calculated Property
Cp,gas	205.64	J/mol×K	353.78	Calculated Property
Cp,gas	241.94	J/mol×K	434.56	Calculated Property
Cp,gas	273.94	J/mol×K	515.33	Calculated Property
Cp,gas	301.93	J/mol×K	596.11	Calculated Property
Cp,gas	326.19	J/mol×K	676.89	Calculated Property
Cp,gas	347.02	J/mol×K	757.67	Calculated Property
Cp,gas	364.69	J/mol×K	838.44	Calculated Property
Cp,gas	379.49	J/mol×K	919.22	Calculated Property
Cp,gas	391.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011681; 0.0002966]	Pa×s	[385.15; 554.82]	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			-1.12352e+01
Coefficient B			1.72658e+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.			385.15
Temperature range, max.			554.82
η	0.0011681	Pa×s	385.15	Calculated Property
η	0.0009476	Pa×s	404.00	Calculated Property
η	0.0007832	Pa×s	422.85	Calculated Property
η	0.0006580	Pa×s	441.71	Calculated Property
η	0.0005607	Pa×s	460.56	Calculated Property
η	0.0004838	Pa×s	479.41	Calculated Property
η	0.0004222	Pa×s	498.26	Calculated Property
η	0.0003721	Pa×s	517.11	Calculated Property
η	0.0003309	Pa×s	535.96	Calculated Property
η	0.0002966	Pa×s	554.82	Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 1,1'-(1,4-phenylene)bis-.

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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