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-Benzopyrene
• 4,5-Benzpyrene
• 9,10-Benzpyrene
• B(e)P
• Benz(e)pyrene
• Benzo(e)pyrene
• Benzo(l)pyrene

• 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
EA	0.53 ± 0.01	eV	NIST
ΔfG°	621.88	kJ/mol	Joback Calculated Property
ΔfH°gas	464.81	kJ/mol	Joback 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. Sol...
log10WS	-7.80		Estimat...
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	Outlier 2766.00		NIST
Inp	Outlier 2799.00		NIST
Inp	Outlier 2801.00		NIST
Inp	Outlier 2806.00		NIST
Inp	Outlier 2817.00		NIST
Inp	Outlier 2816.00		NIST
Inp	Outlier 2816.00		NIST
Inp	Outlier 2794.40		NIST
Inp	Outlier 2770.65		NIST
Inp	2751.03		NIST
Inp	Outlier 2817.50		NIST
Inp	Outlier 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	Outlier 2817.50		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	Outlier 2794.40		NIST
Tboil	766.84	K	Joback Calculated Property
Tc	1030.60	K	Joback Calculated Property
Tfus	450.65	K	Aq. Sol...
Vc	0.765	m3/kmol	Joback Calculated Property

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	[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	Hypothe...
Pvap	9.35e-09	kPa	300.00	Hypothe...
Pvap	4.34e-08	kPa	310.00	Hypothe...
Pvap	1.79e-07	kPa	320.00	Hypothe...
Pvap	6.65e-07	kPa	330.00	Hypothe...
Pvap	2.24e-06	kPa	340.00	Hypothe...
Pvap	6.93e-06	kPa	350.00	Hypothe...
Pvap	1.97e-05	kPa	360.00	Hypothe...
Pvap	5.23e-05	kPa	370.00	Hypothe...
Pvap	1.30e-04	kPa	380.00	Hypothe...
Pvap	3.02e-04	kPa	390.00	Hypothe...
Pvap	6.64e-04	kPa	400.00	Hypothe...
Pvap	1.39e-03	kPa	410.00	Hypothe...
Pvap	2.76e-03	kPa	420.00	Hypothe...
Pvap	5.27e-03	kPa	430.00	Hypothe...
Pvap	9.65e-03	kPa	440.00	Hypothe...
Pvap	0.02	kPa	450.00	Hypothe...
Pvap	0.03	kPa	460.00	Hypothe...
Pvap	0.05	kPa	470.00	Hypothe...
Pvap	0.08	kPa	480.00	Hypothe...
Pvap	0.12	kPa	490.00	Hypothe...
Pvap	0.18	kPa	500.00	Hypothe...
Pvap	0.27	kPa	510.00	Hypothe...
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

Similar Compounds

Find more compounds similar to Benzo[e]pyrene.

Sources

• 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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