Chemical Properties of Benzo[e]pyrene (CAS 192-97-2)

InChI

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

InChI Key

TXVHTIQJNYSSKO-UHFFFAOYSA-N

Formula

C20H12

SMILES

c1ccc2c(c1)c1cccc3ccc4cccc2c4c31

Molecular Weight¹

252.31

CAS

192-97-2

Other Names

• 1,2-benzopyrene
• 192-97-2
• 4,5-Benzpyrene
• 4,5-benzopyrene
• 9,10-Benzpyrene
• B(e)P
• Benz(e)pyrene
• Benzo(e)pyrene
• Benzo(l)pyrene

• ω : Acentric Factor.
• 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_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_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
ω	0.5838		Relay (1.0) Calculated Property
EA	0.53 ± 0.01	eV	NIST
ΔfG°	621.88	kJ/mol	Joback Calculated Property
ΔfH°gas	341.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.48	kJ/mol	Joback Calculated Property
ΔvapH°	[105.00; 118.20]	kJ/mol
ΔvapH°	118.20 ± 0.30	kJ/mol	NIST
ΔvapH°	105.00 ± 1.50	kJ/mol	NIST
IE	[7.15; 7.43]	eV
IE	7.41	eV	NIST
IE	7.43 ± 0.04	eV	NIST
IE	7.37	eV	NIST
IE	7.19	eV	NIST
IE	7.15	eV	NIST
log10WS	[-7.80; -7.80]
log10WS	-7.80		Aq. Solubility Prediction
log10WS	-7.80		Estimated Solubility
logPoct/wat	5.737		Crippen Calculated Property
McVol	195.360	ml/mol	McGowan Calculated Property
Pc	2608.40	kPa	Joback Calculated Property
Inp	[439.10; 2817.50]
Inp	2753.00		NIST
Inp	2753.00		NIST
Inp	2766.00		NIST
Inp	2799.00		NIST
Inp	2801.00		NIST
Inp	2806.00		NIST
Inp	2817.00		NIST
Inp	2816.00		NIST
Inp	2816.00		NIST
Inp	2794.40		NIST
Inp	2770.65		NIST
Inp	2751.03		NIST
Inp	2817.50		NIST
Inp	2816.00		NIST
Inp	452.20		NIST
Inp	452.60		NIST
Inp	452.10		NIST
Inp	453.30		NIST
Inp	453.30		NIST
Inp	450.73		NIST
Inp	451.80		NIST
Inp	453.12		NIST
Inp	452.70		NIST
Inp	452.22		NIST
Inp	451.28		NIST
Inp	452.36		NIST
Inp	451.53		NIST
Inp	454.10		NIST
Inp	449.40		NIST
Inp	452.40		NIST
Inp	452.70		NIST
Inp	453.10		NIST
Inp	451.10		NIST
Inp	452.86		NIST
Inp	451.24		NIST
Inp	452.70		NIST
Inp	452.85		NIST
Inp	449.80		NIST
Inp	452.29		NIST
Inp	450.73		NIST
Inp	439.10		NIST
Inp	452.93		NIST
Inp	452.29		NIST
Inp	452.70		NIST
Inp	452.93		NIST
Inp	452.70		NIST
Inp	444.40		NIST
Inp	449.38		NIST
Inp	449.47		NIST
Inp	450.70		NIST
Inp	451.80		NIST
Inp	452.70		NIST
Inp	451.80		NIST
Inp	450.10		NIST
Inp	450.12		NIST
Inp	452.86		NIST
Inp	452.94		NIST
Inp	450.73		NIST
Inp	452.14		NIST
Inp	452.71		NIST
Inp	450.75		NIST
Inp	452.65		NIST
Inp	449.76		NIST
Inp	450.73		NIST
Inp	455.90		NIST
Inp	450.73		NIST
Inp	441.53		NIST
Inp	449.62		NIST
Inp	450.43		NIST
Inp	450.73		NIST
Inp	450.82		NIST
Inp	451.25		NIST
Inp	452.23		NIST
Inp	2816.00		NIST
Inp	439.10		NIST
Inp	452.70		NIST
Inp	451.80		NIST
Inp	452.86		NIST
Inp	450.75		NIST
Inp	450.73		NIST
Inp	450.82		NIST
Inp	2794.40		NIST
Inp	2817.50		NIST
Tboil	755.31	K	Relay (1.0) Calculated Property
Tc	1068.14	K	Relay (1.0) Calculated Property
Tfus	[448.00; 457.00]	K
Tfus	450.65	K	Aq. Solubility Prediction
Tfus	451.50 ± 0.50	K	NIST
Tfus	452.00 ± 2.00	K	NIST
Tfus	454.50 ± 0.10	K	NIST
Tfus	448.00 ± 3.00	K	NIST
Tfus	453.30 ± 0.80	K	NIST
Tfus	449.90 ± 1.00	K	NIST
Tfus	448.00 ± 3.00	K	NIST
Tfus	452.20 ± 1.00	K	NIST
Tfus	452.00 ± 2.00	K	NIST
Tfus	Outlier 457.00 ± 8.00	K	NIST
Tfus	452.00 ± 2.00	K	NIST
Vc	0.765	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[2.51; 16.57]	kJ/mol	[426.20; 454.40]
ΔfusH	2.51	kJ/mol	426.20	NIST
ΔfusH	13.80	kJ/mol	451.30	NIST
ΔfusH	16.57	kJ/mol	454.40	NIST
ΔfusH	16.57	kJ/mol	454.40	NIST
ΔsubH	[117.90; 119.10]	kJ/mol	[383.00; 391.00]
ΔsubH	117.90	kJ/mol	383.00	NIST
ΔsubH	119.10	kJ/mol	391.00	NIST
ΔvapH	92.00	kJ/mol	398.00	NIST
Pvap	[6.94e-09; 0.27]	kPa	[298.15; 510.00]
Pvap	6.94e-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	4.34e-08	kPa	310.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.79e-07	kPa	320.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.65e-07	kPa	330.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.24e-06	kPa	340.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.93e-06	kPa	350.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.97e-05	kPa	360.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	5.23e-05	kPa	370.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.30e-04	kPa	380.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.02e-04	kPa	390.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.64e-04	kPa	400.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.39e-03	kPa	410.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.76e-03	kPa	420.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	5.27e-03	kPa	430.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	9.65e-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	0.08	kPa	480.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.12	kPa	490.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.18	kPa	500.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.27	kPa	510.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
ΔfusS	[5.89; 36.46]	J/mol×K	[426.20; 454.40]
ΔfusS	5.89	J/mol×K	426.20	NIST
ΔfusS	36.46	J/mol×K	454.40	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[232.42; 588.11]	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			-1.29610e+02
Coefficient B			1.70680e+00
Coefficient C			-1.54668e-03
Coefficient D			5.57600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	232.42	J/mol×K	273.00	Calculated Property
Cp,gas	305.33	J/mol×K	353.78	Calculated Property
Cp,gas	365.77	J/mol×K	434.56	Calculated Property
Cp,gas	415.52	J/mol×K	515.33	Calculated Property
Cp,gas	456.34	J/mol×K	596.11	Calculated Property
Cp,gas	489.98	J/mol×K	676.89	Calculated Property
Cp,gas	518.22	J/mol×K	757.67	Calculated Property
Cp,gas	542.81	J/mol×K	838.44	Calculated Property
Cp,gas	565.52	J/mol×K	919.22	Calculated Property
Cp,gas	588.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0037877; 0.0023952]	Pa×s	[451.28; 721.61]	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			-6.79932e+00
Coefficient B			5.52060e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			451.28
Temperature range, max.			721.61
η	0.0037877	Pa×s	451.28	Calculated Property
η	0.0035093	Pa×s	481.31	Calculated Property
η	0.0032807	Pa×s	511.35	Calculated Property
η	0.0030899	Pa×s	541.39	Calculated Property
η	0.0029287	Pa×s	571.43	Calculated Property
η	0.0027907	Pa×s	601.46	Calculated Property
η	0.0026715	Pa×s	631.50	Calculated Property
η	0.0025675	Pa×s	661.54	Calculated Property
η	0.0024761	Pa×s	691.57	Calculated Property
η	0.0023952	Pa×s	721.61	Calculated Property

Similar Compounds

Find more compounds similar to Benzo[e]pyrene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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