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-Benzanthracene
• 1,2-Benzanthrazen
• 1,2-Benzanthrene
• 1,2-Benzoanthracene
• 2,3-Benzophenanthrene
• 2,3-Benzphenanthrene
• BA
• BENZANTHRENE
• BENZOANTHRACENE
• Benzanthracene
• Benzo[a]anthracene
• Benzo[b]phenanthrene
• NSC 30970
• Rcra waste number U018
• TETRAPHENE

• 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
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...
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	Outlier 2440.00		NIST
Inp	Outlier 2453.00		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	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	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,gas	[468.00; 543.24]	J/mol×K	[704.82; 968.39]
T(K) Ideal gas heat capacity (J/mol×K) 480 500 520 540 700 800 900
Cp,gas	468.00	J/mol×K	704.82	Joback Calculated Property
Cp,gas	482.86	J/mol×K	748.75	Joback Calculated Property
Cp,gas	496.51	J/mol×K	792.68	Joback Calculated Property
Cp,gas	509.15	J/mol×K	836.61	Joback Calculated Property
Cp,gas	521.02	J/mol×K	880.54	Joback Calculated Property
Cp,gas	532.31	J/mol×K	924.47	Joback Calculated Property
Cp,gas	543.24	J/mol×K	968.39	Joback Calculated Property
Cp,solid	273.60	J/mol×K	298.15	NIST
η	[0.0007153; 0.0017235]	Pa×s	[442.18; 704.82]
T(K) Dynamic viscosity (Pa×s) 8.00e-4 1.00e-3 1.20e-3 1.40e-3 1.60e-3 1.80e-3 500 600 700
η	0.0017235	Pa×s	442.18	Joback Calculated Property
η	0.0013935	Pa×s	485.95	Joback Calculated Property
η	0.0011669	Pa×s	529.73	Joback Calculated Property
η	0.0010040	Pa×s	573.50	Joback Calculated Property
η	0.0008825	Pa×s	617.27	Joback Calculated Property
η	0.0007890	Pa×s	661.05	Joback Calculated Property
η	0.0007153	Pa×s	704.82	Joback Calculated Property
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]
T(K) Enthalpy of sublimation at a given temperature (kJ/mol) 105 110 115 120 300 350 400
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	kJ/mol	398.00	NIST
Pvap	[1.56e-07; 0.95]	kPa	[298.15; 510.00]
T(K) Vapor pressure (kPa) 0 0.2 0.4 0.6 0.8 1 300 400 500
Pvap	1.56e-07	kPa	298.15	Hypothe...
Pvap	2.03e-07	kPa	300.00	Hypothe...
Pvap	7.97e-07	kPa	310.00	Hypothe...
Pvap	2.83e-06	kPa	320.00	Hypothe...
Pvap	9.10e-06	kPa	330.00	Hypothe...
Pvap	2.69e-05	kPa	340.00	Hypothe...
Pvap	7.35e-05	kPa	350.00	Hypothe...
Pvap	1.87e-04	kPa	360.00	Hypothe...
Pvap	4.46e-04	kPa	370.00	Hypothe...
Pvap	1.00e-03	kPa	380.00	Hypothe...
Pvap	2.13e-03	kPa	390.00	Hypothe...
Pvap	4.31e-03	kPa	400.00	Hypothe...
Pvap	8.33e-03	kPa	410.00	Hypothe...
Pvap	0.02	kPa	420.00	Hypothe...
Pvap	0.03	kPa	430.00	Hypothe...
Pvap	0.05	kPa	440.00	Hypothe...
Pvap	0.08	kPa	450.00	Hypothe...
Pvap	0.13	kPa	460.00	Hypothe...
Pvap	0.20	kPa	470.00	Hypothe...
Pvap	0.30	kPa	480.00	Hypothe...
Pvap	0.45	kPa	490.00	Hypothe...
Pvap	0.66	kPa	500.00	Hypothe...
Pvap	0.95	kPa	510.00	Hypothe...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[9.92e-05; 9.26e-04]	kPa	[371.15; 395.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.27171e+01
Coefficient B			-1.29437e+04
Coefficient C			2.21615e+00
Coefficient D			-1.25878e-06
Temperature range, min.			371.15
Temperature range, max.			395.15
T(K) Vapor pressure (kPa) 2.00e-4 4.00e-4 6.00e-4 8.00e-4 1.00e-3 380 390
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
• Crippen Method
• 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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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.