Chemical Properties of Benz(a)anthracene-7,12-dione (CAS 2498-66-0)

InChI

InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H

InChI Key

LHMRXAIRPKSGDE-UHFFFAOYSA-N

Formula

C18H10O2

SMILES

O=C1c2ccccc2C(=O)c2c1ccc1ccccc21

Molecular Weight¹

258.27

CAS

2498-66-0

Other Names

• 1,2-Benzanthraquinone
• 1,2-Benzo-9,10-anthraquinone
• 1,2-Benzoanthraquinone
• 7,12-Benz[a]anthracenequinone
• Benz[a]anthra-7,12-quinone
• Benz[a]anthracene-7,12-quinone
• Benz[a]anthraquinone
• Benz[a]anthraquinone-7,12
• Benza(a)anthraquinone
• Benzanthracene-7,12-dione
• Benzanthraquinone
• Benzo[a]anthracene-7,12-dione
• C.I. 59000
• NSC 7961
• Sirius Yellow G

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : 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_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°solid	-8279.83	kJ/mol	NIST
ΔfH°gas	-9.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.49	kJ/mol	Joback Calculated Property
ΔsubH°	82.80	kJ/mol	NIST
ΔvapH°	112.65	kJ/mol	Relay (1.0) Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
log10WS	-6.05		Relay (1.0) Calculated Property
logPoct/wat	3.615		Crippen Calculated Property
McVol	189.780	ml/mol	McGowan Calculated Property
Pc	2841.41	kPa	Joback Calculated Property
Inp	[416.46; 2520.00]
Inp	2479.00		NIST
Inp	2520.00		NIST
Inp	419.09		NIST
Inp	429.37		NIST
Inp	417.89		NIST
Inp	417.26		NIST
Inp	416.46		NIST
Inp	416.80		NIST
Inp	417.46		NIST
Inp	417.90		NIST
Inp	2520.00		NIST
Inp	2479.00		NIST
Inp	416.80		NIST
Tboil	708.02	K	Relay (1.0) Calculated Property
Tc	1054.12	K	Relay (1.0) Calculated Property
Tfus	443.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.711	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[231.39; 580.57]	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			-4.80300e+01
Coefficient B			1.22420e+00
Coefficient C			-7.87400e-04
Coefficient D			1.91800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	231.39	J/mol×K	273.00	Calculated Property
Cp,gas	295.01	J/mol×K	353.78	Calculated Property
Cp,gas	351.00	J/mol×K	434.56	Calculated Property
Cp,gas	399.98	J/mol×K	515.33	Calculated Property
Cp,gas	442.56	J/mol×K	596.11	Calculated Property
Cp,gas	479.33	J/mol×K	676.89	Calculated Property
Cp,gas	510.91	J/mol×K	757.67	Calculated Property
Cp,gas	537.91	J/mol×K	838.44	Calculated Property
Cp,gas	560.93	J/mol×K	919.22	Calculated Property
Cp,gas	580.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benz(a)anthracene-7,12-dione.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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