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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[244.86; 621.77]	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			-1.54130e+02
Coefficient B			1.90340e+00
Coefficient C			-1.80310e-03
Coefficient D			6.75600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	244.86	J/mol×K	273.00	Calculated Property
Cp,gas	323.49	J/mol×K	353.78	Calculated Property
Cp,gas	387.95	J/mol×K	434.56	Calculated Property
Cp,gas	440.37	J/mol×K	515.33	Calculated Property
Cp,gas	482.89	J/mol×K	596.11	Calculated Property
Cp,gas	517.65	J/mol×K	676.89	Calculated Property
Cp,gas	546.78	J/mol×K	757.67	Calculated Property
Cp,gas	572.42	J/mol×K	838.44	Calculated Property
Cp,gas	596.70	J/mol×K	919.22	Calculated Property
Cp,gas	621.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0129637; 0.0147628]	Pa×s	[562.77; 732.53]	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			-3.78484e+00
Coefficient B			-3.15580e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			562.77
Temperature range, max.			732.53
η	0.0129637	Pa×s	562.77	Calculated Property
η	0.0132016	Pa×s	581.63	Calculated Property
η	0.0134285	Pa×s	600.49	Calculated Property
η	0.0136452	Pa×s	619.36	Calculated Property
η	0.0138522	Pa×s	638.22	Calculated Property
η	0.0140503	Pa×s	657.08	Calculated Property
η	0.0142398	Pa×s	675.94	Calculated Property
η	0.0144215	Pa×s	694.80	Calculated Property
η	0.0145956	Pa×s	713.67	Calculated Property
η	0.0147628	Pa×s	732.53	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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.