Chemical Properties of Benzo[a]pyrene (CAS 50-32-8)

InChI

InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

InChI Key

FMMWHPNWAFZXNH-UHFFFAOYSA-N

Formula

C20H12

SMILES

c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34

Molecular Weight¹

252.31

CAS

50-32-8

Other Names

• 1,2-Benzpyrene
• 3,4-BP
• 3,4-Benz[a]pyrene
• 3,4-Benzopirene
• 3,4-Benzopyrene
• 3,4-Benzpyren
• 3,4-benzpyrene
• 4,5-Benzpyrene
• 6,7-benzopyrene
• B(a)P
• BP
• Benz[a]pyrene
• Benzo(a)pyrene
• Benzo[d,e,f]chrysene
• Benzo[«alpha»]pyrene
• Benzopyrene
• NSC 21914
• Rcra waste number U022
• benzo(d,e,f)chrysene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• 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_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_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
EA	[0.68; 0.81]	eV
EA	0.81 ± 0.04	eV	NIST
EA	0.68 ± 0.01	eV	NIST
ΔfH°gas	337.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.48	kJ/mol	Joback Calculated Property
ΔvapH°	[105.00; 117.80]	kJ/mol
ΔvapH°	117.80 ± 1.00	kJ/mol	NIST
ΔvapH°	105.00 ± 1.50	kJ/mol	NIST
IE	[7.10; 7.73]	eV
IE	7.12 ± 0.01	eV	NIST
IE	7.10	eV	NIST
IE	7.12	eV	NIST
IE	7.12 ± 0.01	eV	NIST
IE	7.73	eV	NIST
IE	7.56	eV	NIST
IE	7.60	eV	NIST
IE	7.41	eV	NIST
IE	7.39 ± 0.01	eV	NIST
log10WS	[-8.70; -7.82]
log10WS	-8.03		Aq. Solubility Prediction
log10WS	-8.70		Estimated Solubility
log10WS	-7.82		Rytting (2005)
logPoct/wat	5.737		Crippen Calculated Property
McVol	195.360	ml/mol	McGowan Calculated Property
Pc	2608.40	kPa	Joback Calculated Property
Inp	[440.30; 2849.00]
Inp	2763.00		NIST
Inp	2764.00		NIST
Inp	2778.00		NIST
Inp	2809.00		NIST
Inp	2813.00		NIST
Inp	2817.00		NIST
Inp	2828.00		NIST
Inp	2822.00		NIST
Inp	2828.00		NIST
Inp	2809.20		NIST
Inp	2778.00		NIST
Inp	2766.00		NIST
Inp	2769.00		NIST
Inp	2769.00		NIST
Inp	2769.00		NIST
Inp	2769.00		NIST
Inp	2790.00		NIST
Inp	2790.00		NIST
Inp	2790.00		NIST
Inp	2790.00		NIST
Inp	2800.00		NIST
Inp	2800.00		NIST
Inp	2800.00		NIST
Inp	2812.00		NIST
Inp	2823.00		NIST
Inp	2824.00		NIST
Inp	2773.00		NIST
Inp	2760.00		NIST
Inp	2798.00		NIST
Inp	2838.00		NIST
Inp	2839.00		NIST
Inp	2849.00		NIST
Inp	2849.00		NIST
Inp	2830.00		NIST
Inp	453.40		NIST
Inp	454.70		NIST
Inp	453.90		NIST
Inp	455.40		NIST
Inp	453.70		NIST
Inp	453.44		NIST
Inp	453.40		NIST
Inp	454.87		NIST
Inp	454.57		NIST
Inp	454.06		NIST
Inp	451.88		NIST
Inp	446.90		NIST
Inp	446.94		NIST
Inp	447.00		NIST
Inp	447.05		NIST
Inp	447.06		NIST
Inp	447.13		NIST
Inp	447.44		NIST
Inp	447.45		NIST
Inp	452.99		NIST
Inp	453.05		NIST
Inp	454.18		NIST
Inp	454.02		NIST
Inp	455.41		NIST
Inp	440.30		NIST
Inp	455.80		NIST
Inp	451.00		NIST
Inp	454.50		NIST
Inp	456.40		NIST
Inp	454.30		NIST
Inp	452.30		NIST
Inp	454.55		NIST
Inp	453.62		NIST
Inp	453.36		NIST
Inp	454.57		NIST
Inp	448.69		NIST
Inp	453.40		NIST
Inp	454.42		NIST
Inp	451.20		NIST
Inp	454.02		NIST
Inp	453.44		NIST
Inp	440.70		NIST
Inp	455.14		NIST
Inp	454.02		NIST
Inp	454.57		NIST
Inp	455.14		NIST
Inp	454.30		NIST
Inp	446.20		NIST
Inp	451.34		NIST
Inp	451.59		NIST
Inp	453.40		NIST
Inp	453.40		NIST
Inp	453.40		NIST
Inp	453.40		NIST
Inp	451.59		NIST
Inp	451.92		NIST
Inp	454.75		NIST
Inp	455.33		NIST
Inp	453.44		NIST
Inp	454.02		NIST
Inp	453.74		NIST
Inp	454.38		NIST
Inp	452.95		NIST
Inp	454.33		NIST
Inp	451.80		NIST
Inp	453.22		NIST
Inp	441.53		NIST
Inp	451.08		NIST
Inp	452.46		NIST
Inp	452.56		NIST
Inp	453.05		NIST
Inp	453.15		NIST
Inp	453.44		NIST
Inp	454.41		NIST
Inp	2838.00		NIST
Inp	453.40		NIST
Tboil	768.20	K	NIST
Tc	1074.39	K	Relay (1.0) Calculated Property
Tfus	[447.00; 454.00]	K
Tfus	450.77	K	Aq. Solubility Prediction
Tfus	451.00 ± 2.00	K	NIST
Tfus	450.00	K	NIST
Tfus	449.60 ± 2.00	K	NIST
Tfus	454.00 ± 2.00	K	NIST
Tfus	449.00 ± 3.00	K	NIST
Tfus	452.40 ± 1.50	K	NIST
Tfus	453.00 ± 1.00	K	NIST
Tfus	450.00 ± 3.00	K	NIST
Tfus	447.00 ± 5.00	K	NIST
Tfus	449.20 ± 2.00	K	NIST
Tfus	450.20 ± 2.00	K	NIST
Vc	0.771	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[521.16; 597.00]	J/mol×K	[766.84; 1030.60]
Cp,gas	521.16	J/mol×K	766.84	Joback Calculated Property
Cp,gas	534.69	J/mol×K	810.80	Joback Calculated Property
Cp,gas	547.49	J/mol×K	854.76	Joback Calculated Property
Cp,gas	559.83	J/mol×K	898.72	Joback Calculated Property
Cp,gas	572.01	J/mol×K	942.68	Joback Calculated Property
Cp,gas	584.31	J/mol×K	986.64	Joback Calculated Property
Cp,gas	597.00	J/mol×K	1030.60	Joback Calculated Property
η	[0.0022895; 0.0032474]	Pa×s	[516.22; 766.84]
η	0.0032474	Pa×s	516.22	Joback Calculated Property
η	0.0029976	Pa×s	557.99	Joback Calculated Property
η	0.0027980	Pa×s	599.76	Joback Calculated Property
η	0.0026352	Pa×s	641.53	Joback Calculated Property
η	0.0025002	Pa×s	683.30	Joback Calculated Property
η	0.0023865	Pa×s	725.07	Joback Calculated Property
η	0.0022895	Pa×s	766.84	Joback Calculated Property
ΔfusH	[8.49; 17.32]	kJ/mol	[390.20; 454.20]
ΔfusH	8.49	kJ/mol	390.20	NIST
ΔfusH	14.70	kJ/mol	451.80	NIST
ΔfusH	17.32	kJ/mol	454.20	NIST
ΔfusH	17.32	kJ/mol	454.20	NIST
ΔsubH	[118.30; 122.50]	kJ/mol	[383.00; 394.50]
ΔsubH	122.50	kJ/mol	383.00	NIST
ΔsubH	118.30	kJ/mol	394.50	NIST
ΔvapH	[91.00; 95.50]	kJ/mol	[398.00; 398.00]
ΔvapH	91.00	kJ/mol	398.00	NIST
ΔvapH	95.50	kJ/mol	398.00	NIST
Psub	[7.31e-05; 1.02e-03]	kPa	[392.30; 423.90]
Psub	7.31e-05	kPa	392.30	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	7.96e-05	kPa	393.50	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	1.29e-04	kPa	397.80	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	1.67e-04	kPa	400.80	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	1.80e-04	kPa	402.30	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	2.17e-04	kPa	405.20	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	2.73e-04	kPa	406.60	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	3.94e-04	kPa	411.50	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	4.18e-04	kPa	411.80	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	4.94e-04	kPa	415.10	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	5.37e-04	kPa	415.50	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	6.97e-04	kPa	419.00	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	7.33e-04	kPa	419.70	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	7.85e-04	kPa	421.20	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	9.80e-04	kPa	423.80	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	1.02e-03	kPa	423.90	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Pvap	[6.95e-09; 0.26]	kPa	[298.15; 510.00]
Pvap	6.95e-09	kPa	298.15	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	9.35e-09	kPa	300.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	4.31e-08	kPa	310.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.77e-07	kPa	320.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.56e-07	kPa	330.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.20e-06	kPa	340.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.78e-06	kPa	350.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.93e-05	kPa	360.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	5.09e-05	kPa	370.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.26e-04	kPa	380.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.92e-04	kPa	390.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.41e-04	kPa	400.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.34e-03	kPa	410.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.66e-03	kPa	420.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	5.06e-03	kPa	430.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	9.25e-03	kPa	440.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.02	kPa	450.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.03	kPa	460.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.05	kPa	470.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.07	kPa	480.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.11	kPa	490.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.17	kPa	500.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.26	kPa	510.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
ΔfusS	[21.77; 38.13]	J/mol×K	[390.20; 454.20]
ΔfusS	21.77	J/mol×K	390.20	NIST
ΔfusS	38.13	J/mol×K	454.20	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Benzo[a]pyrene.

Mixtures

• Benzo[a]pyrene + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Ionic Liquids/Water Distribution Ratios of Some Polycyclic Aromatic Hydrocarbons
• Determination of Henry's Law Constant Using Diffusion in Air and Water Boundary Layers
• Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
• Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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