Chemical Properties of Benz[a]anthracene (CAS 56-55-3)

InChI

InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H

InChI Key

DXBHBZVCASKNBY-UHFFFAOYSA-N

Formula

C18H12

SMILES

c1ccc2cc3c(ccc4ccccc43)cc2c1

Molecular Weight¹

228.29

CAS

56-55-3

Other Names

• 1,2-Benz[a]anthracene
• 1,2-Benzanthrazen
• 1,2-Benzanthrene
• 1,2-benzanthracene
• 1,2-benzoanthracene
• 2,3-Benzophenanthrene
• 2,3-Benzphenanthrene
• BA
• Benzanthracene
• Benzanthrene
• Benzo[a]anthracene
• Benzo[b]phenanthrene
• Benzoanthracene
• NSC 30970
• Rcra waste number U018
• Tetraphene

• 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).
• 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_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_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).
• 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).
• P_vap : Vapor 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5226		Relay (1.0) Calculated Property
ΔcH°solid	-8969.00 ± 2.30	kJ/mol	NIST
EA	[0.39; 0.63]	eV
EA	0.39 ± 0.10	eV	NIST
EA	0.63 ± 0.01	eV	NIST
EA	0.46	eV	NIST
ΔfG°	513.78	kJ/mol	Joback Calculated Property
ΔfH°gas	290.30 ± 6.00	kJ/mol	NIST
ΔfH°solid	170.80 ± 3.30	kJ/mol	NIST
ΔfusH°	26.70	kJ/mol	Joback Calculated Property
ΔsubH°	[119.50; 123.00]	kJ/mol
ΔsubH°	119.50 ± 5.00	kJ/mol	NIST
ΔsubH°	123.00 ± 3.00	kJ/mol	NIST
ΔsubH°	123.00 ± 3.00	kJ/mol	NIST
ΔsubH°	120.00	kJ/mol	NIST
ΔvapH°	[96.60; 105.80]	kJ/mol
ΔvapH°	105.80 ± 1.90	kJ/mol	NIST
ΔvapH°	96.60 ± 1.40	kJ/mol	NIST
IE	[7.35; 7.60]	eV
IE	7.45 ± 0.05	eV	NIST
IE	7.50 ± 0.30	eV	NIST
IE	7.52	eV	NIST
IE	7.53	eV	NIST
IE	7.56	eV	NIST
IE	7.50	eV	NIST
IE	7.45	eV	NIST
IE	7.60	eV	NIST
IE	7.35	eV	NIST
IE	7.46 ± 0.03	eV	NIST
IE	7.41 ± 0.02	eV	NIST
IE	7.41	eV	NIST
IE	7.56 ± 0.01	eV	NIST
IE	7.42	eV	NIST
IE	7.47 ± 0.01	eV	NIST
log10WS	-7.21		Rytting (2005)
logPoct/wat	5.146		Crippen Calculated Property
McVol	182.340	ml/mol	McGowan Calculated Property
Pc	2511.00	kPa	KDB
Inp	[394.44; 2453.00]
Inp	2433.59		NIST
Inp	2432.80		NIST
Inp	2400.00		NIST
Inp	2389.00		NIST
Inp	2403.00		NIST
Inp	2423.00		NIST
Inp	2393.00		NIST
Inp	Outlier 2440.00		NIST
Inp	Outlier 2441.00		NIST
Inp	Outlier 2447.00		NIST
Inp	Outlier 2447.00		NIST
Inp	Outlier 2452.00		NIST
Inp	Outlier 2453.00		NIST
Inp	2418.00		NIST
Inp	2421.00		NIST
Inp	Outlier 2445.00		NIST
Inp	2403.00		NIST
Inp	398.96		NIST
Inp	401.97		NIST
Inp	399.22		NIST
Inp	399.00		NIST
Inp	399.71		NIST
Inp	400.00		NIST
Inp	398.20		NIST
Inp	398.50		NIST
Inp	398.60		NIST
Inp	398.60		NIST
Inp	398.69		NIST
Inp	398.51		NIST
Inp	398.53		NIST
Inp	398.57		NIST
Inp	398.26		NIST
Inp	398.55		NIST
Inp	398.59		NIST
Inp	398.60		NIST
Inp	398.62		NIST
Inp	398.63		NIST
Inp	398.64		NIST
Inp	398.64		NIST
Inp	398.63		NIST
Inp	398.72		NIST
Inp	398.33		NIST
Inp	398.36		NIST
Inp	398.10		NIST
Inp	398.50		NIST
Inp	398.22		NIST
Inp	398.14		NIST
Inp	398.40		NIST
Inp	398.69		NIST
Inp	398.50		NIST
Inp	398.77		NIST
Inp	398.60		NIST
Inp	397.55		NIST
Inp	398.76		NIST
Inp	398.50		NIST
Inp	398.20		NIST
Inp	398.36		NIST
Inp	398.36		NIST
Inp	398.69		NIST
Inp	398.76		NIST
Inp	398.40		NIST
Inp	397.70		NIST
Inp	398.31		NIST
Inp	398.40		NIST
Inp	398.30		NIST
Inp	398.40		NIST
Inp	398.60		NIST
Inp	398.70		NIST
Inp	398.60		NIST
Inp	398.36		NIST
Inp	398.40		NIST
Inp	398.70		NIST
Inp	400.29		NIST
Inp	398.50		NIST
Inp	398.76		NIST
Inp	396.46		NIST
Inp	398.41		NIST
Inp	398.50		NIST
Inp	399.10		NIST
Inp	400.00		NIST
Inp	396.38		NIST
Inp	394.44		NIST
Inp	396.70		NIST
Inp	397.95		NIST
Inp	398.46		NIST
Inp	398.47		NIST
Inp	398.50		NIST
Inp	398.59		NIST
Inp	400.00		NIST
Inp	398.20		NIST
Inp	398.51		NIST
Inp	398.59		NIST
Inp	398.64		NIST
Inp	398.10		NIST
Inp	398.69		NIST
Inp	398.76		NIST
Inp	Outlier 2440.00		NIST
Inp	Outlier 2453.00		NIST
Inp	2403.00		NIST
Tboil	[708.00; 710.80]	K
Tboil	Outlier 708.00	K	KDB
Tboil	710.80	K	NIST
Tboil	710.80 ± 2.00	K	NIST
Tboil	710.70 ± 2.00	K	NIST
Tboil	710.80 ± 2.00	K	NIST
Tboil	710.70 ± 2.00	K	NIST
Tc	998.20	K	KDB
Tfus	[428.00; 434.40]	K
Tfus	432.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	428.00	K	KDB
Tfus	431.00 ± 2.00	K	NIST
Tfus	430.10 ± 2.00	K	NIST
Tfus	434.30 ± 0.40	K	NIST
Tfus	432.00 ± 3.00	K	NIST
Tfus	434.40 ± 0.60	K	NIST
Tfus	433.70 ± 1.40	K	NIST
Tfus	434.00 ± 2.00	K	NIST
Tfus	430.40 ± 1.00	K	NIST
Vc	0.700	m3/kmol	KDB
Zc	0.2117830		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	273.60	J/mol×K	298.15	NIST
ΔfusH	[20.10; 21.38]	kJ/mol	[433.50; 434.30]
ΔfusH	20.10	kJ/mol	433.50	NIST
ΔfusH	21.38	kJ/mol	434.30	NIST
ΔfusH	21.38	kJ/mol	434.30	NIST
ΔsubH	[104.00; 120.50]	kJ/mol	[293.00; 405.50]
ΔsubH	109.00	kJ/mol	293.00	NIST
ΔsubH	117.00	kJ/mol	333.00	NIST
ΔsubH	104.00 ± 2.00	kJ/mol	351.00	NIST
ΔsubH	113.40	kJ/mol	360.00	NIST
ΔsubH	119.70	kJ/mol	363.00	NIST
ΔsubH	104.60	kJ/mol	377.00	NIST
ΔsubH	115.50	kJ/mol	383.00	NIST
ΔsubH	104.60 ± 4.20	kJ/mol	390.00	NIST
ΔsubH	120.50	kJ/mol	405.50	NIST
ΔvapH	[91.00; 116.20]	kJ/mol	[298.15; 398.00]
ΔvapH	116.20	kJ/mol	298.15	Solution calorimetry as a complementary tool for the determination of enthalpies of vaporization and sublimation of low volatile compounds at 298.15 K
ΔvapH	91.00	kJ/mol	398.00	NIST
Pvap	[1.56e-07; 0.95]	kPa	[298.15; 510.00]
Pvap	1.56e-07	kPa	298.15	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.03e-07	kPa	300.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	7.97e-07	kPa	310.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.83e-06	kPa	320.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	9.10e-06	kPa	330.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.69e-05	kPa	340.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	7.35e-05	kPa	350.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.87e-04	kPa	360.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	4.46e-04	kPa	370.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.00e-03	kPa	380.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.13e-03	kPa	390.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	4.31e-03	kPa	400.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	8.33e-03	kPa	410.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.02	kPa	420.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.03	kPa	430.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.05	kPa	440.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.08	kPa	450.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.13	kPa	460.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.20	kPa	470.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.30	kPa	480.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.45	kPa	490.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.66	kPa	500.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.95	kPa	510.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[212.18; 551.01]	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			-1.13110e+02
Coefficient B			1.50480e+00
Coefficient C			-1.26268e-03
Coefficient D			4.22000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.18	J/mol×K	273.00	Calculated Property
Cp,gas	279.90	J/mol×K	353.78	Calculated Property
Cp,gas	337.00	J/mol×K	434.56	Calculated Property
Cp,gas	384.79	J/mol×K	515.33	Calculated Property
Cp,gas	424.62	J/mol×K	596.11	Calculated Property
Cp,gas	457.82	J/mol×K	676.89	Calculated Property
Cp,gas	485.72	J/mol×K	757.67	Calculated Property
Cp,gas	509.67	J/mol×K	838.44	Calculated Property
Cp,gas	530.98	J/mol×K	919.22	Calculated Property
Cp,gas	551.01	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018221; 0.0007246]	Pa×s	[432.00; 698.74]	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			-8.72337e+00
Coefficient B			1.04354e+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.			432.00
Temperature range, max.			698.74
η	0.0018221	Pa×s	432.00	Calculated Property
η	0.0015603	Pa×s	461.64	Calculated Property
η	0.0013614	Pa×s	491.28	Calculated Property
η	0.0012064	Pa×s	520.92	Calculated Property
η	0.0010831	Pa×s	550.55	Calculated Property
η	0.0009831	Pa×s	580.19	Calculated Property
η	0.0009009	Pa×s	609.83	Calculated Property
η	0.0008322	Pa×s	639.47	Calculated Property
η	0.0007741	Pa×s	669.10	Calculated Property
η	0.0007246	Pa×s	698.74	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[9.92e-05; 9.26e-04]	kPa	[371.15; 395.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.27171e+01
Coefficient B			-1.29437e+04
Coefficient C			2.21615e+00
Coefficient D			-1.25878e-06
Coefficient E			0.00000e+00
Temperature range, min.			371.15
Temperature range, max.			395.15
Pvap	9.92e-05	kPa	371.15	Calculated Property
Pvap	1.29e-04	kPa	373.82	Calculated Property
Pvap	1.67e-04	kPa	376.48	Calculated Property
Pvap	2.15e-04	kPa	379.15	Calculated Property
Pvap	2.77e-04	kPa	381.82	Calculated Property
Pvap	3.55e-04	kPa	384.48	Calculated Property
Pvap	4.53e-04	kPa	387.15	Calculated Property
Pvap	5.77e-04	kPa	389.82	Calculated Property
Pvap	7.32e-04	kPa	392.48	Calculated Property
Pvap	9.26e-04	kPa	395.15	Calculated Property

Similar Compounds

Find more compounds similar to Benz[a]anthracene.

Mixtures

• Benz[a]anthracene + Water

Sources

• KDB Vapor Pressure Data
• 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
• Solution calorimetry as a complementary tool for the determination of enthalpies of vaporization and sublimation of low volatile compounds at 298.15 K
• Enthalpies of solution, enthalpies of fusion and enthalpies of solvation of polyaromatic hydrocarbons: Instruments for determination of sublimation enthalpy at 298.15 K
• Ionic Liquids/Water Distribution Ratios of Some Polycyclic Aromatic Hydrocarbons
• Solubility of Solid Polycyclic Aromatic Hydrocarbons in Pressurized Hot Water at Temperatures from 313 K to the Melting Point
• Determination of Henry's Law Constant Using Diffusion in Air and Water Boundary Layers
• Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
• Joback Method
• KDB
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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