Chemical Properties of Benzo(a)pyrene 4,5-oxide (CAS 37574-47-3)

InChI

InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H

InChI Key

XGZQLNASOQVQTD-UHFFFAOYSA-N

Formula

C20H12O

SMILES

c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C2OC12

Molecular Weight¹

268.31

CAS

37574-47-3

Other Names

• 4,5-Dihydro-4,5-epoxybenzpyrene
• Benz(a)pyrene 4,5-oxide
• Benzo(1,2)pyreno(4,5-b)oxirene, 3b,4a-dihydro-
• Benzo(a)pyrene 4,5-epoxide
• Bp 4,5-epoxide
• Bp 4,5-oxide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[556.75; 637.28]	J/mol×K	[788.16; 1046.20]
Cp,gas	556.75	J/mol×K	788.16	Joback Calculated Property
Cp,gas	570.19	J/mol×K	831.17	Joback Calculated Property
Cp,gas	583.20	J/mol×K	874.17	Joback Calculated Property
Cp,gas	596.09	J/mol×K	917.18	Joback Calculated Property
Cp,gas	609.18	J/mol×K	960.19	Joback Calculated Property
Cp,gas	622.81	J/mol×K	1003.20	Joback Calculated Property
Cp,gas	637.28	J/mol×K	1046.20	Joback Calculated Property
η	[0.0129637; 0.0152186]	Pa×s	[562.77; 788.16]
η	0.0129637	Pa×s	562.77	Joback Calculated Property
η	0.0134267	Pa×s	600.34	Joback Calculated Property
η	0.0138488	Pa×s	637.90	Joback Calculated Property
η	0.0142351	Pa×s	675.46	Joback Calculated Property
η	0.0145899	Pa×s	713.03	Joback Calculated Property
η	0.0149166	Pa×s	750.60	Joback Calculated Property
η	0.0152186	Pa×s	788.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzo(a)pyrene 4,5-oxide.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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