Chemical Properties of 1,2:4,5-Dibenzopyrene (CAS 192-65-4)

InChI

InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H

InChI Key

KGHMWBNEMFNJFZ-UHFFFAOYSA-N

Formula

C24H14

SMILES

c1ccc2c(c1)cc1c3ccccc3c3cccc4ccc2c1c43

Molecular Weight¹

302.37

CAS

192-65-4

Other Names

• 1,2,4,5-Dibenzopyrene
• 1,2:4,5-Dibenzpyrene
• Db(a,e)P
• Dibenzo[a,e]pyrene
• Naphtho[1,2,3,4-de]chrysene
• Naphtho[1,2,3,4-def]chrysene
• dibenz[a,e]pyrene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (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
ΔfH°gas	410.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.47	kJ/mol	Joback Calculated Property
ΔvapH°	141.81	kJ/mol	Relay (1.0) Calculated Property
IE	[7.11; 7.41]	eV
IE	7.11	eV	NIST
IE	7.41	eV	NIST
IE	7.27	eV	NIST
IE	7.20	eV	NIST
log10WS	-9.18		Relay (1.0) Calculated Property
logPoct/wat	6.890		Crippen Calculated Property
McVol	232.260	ml/mol	McGowan Calculated Property
Pc	2241.88	kPa	Joback Calculated Property
Inp	[551.53; 3540.00]
Inp	3507.00		NIST
Inp	3507.00		NIST
Inp	3540.00		NIST
Inp	3507.00		NIST
Inp	555.26		NIST
Inp	551.53		NIST
Inp	553.40		NIST
Inp	554.76		NIST
Inp	551.65		NIST
Inp	551.53		NIST
Inp	551.65		NIST
Inp	584.60		NIST
Inp	551.53		NIST
Inp	554.05		NIST
Inp	555.26		NIST
Inp	3507.00		NIST
Inp	3540.00		NIST
Inp	551.65		NIST
Inp	554.05		NIST
Tboil	831.48	K	Relay (1.0) Calculated Property
Tc	1175.07	K	Relay (1.0) Calculated Property
Tfus	[506.65; 520.20]	K
Tfus	506.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	520.20 ± 0.50	K	NIST
Vc	0.910	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
ΔfusH	[30.50; 32.10]	kJ/mol	[517.90; 520.20]
ΔfusH	32.10	kJ/mol	517.90	NIST
ΔfusH	30.50	kJ/mol	520.20	NIST
ΔfusH	30.50	kJ/mol	520.20	NIST
ΔsubH	[137.60; 146.40]	kJ/mol	[460.00; 480.00]
ΔsubH	146.40	kJ/mol	460.00	NIST
ΔsubH	137.60	kJ/mol	480.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[278.83; 700.65]	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			-1.50390e+02
Coefficient B			2.02360e+00
Coefficient C			-1.83396e-03
Coefficient D			6.61400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	278.83	J/mol×K	273.00	Calculated Property
Cp,gas	365.26	J/mol×K	353.78	Calculated Property
Cp,gas	436.93	J/mol×K	434.56	Calculated Property
Cp,gas	495.91	J/mol×K	515.33	Calculated Property
Cp,gas	544.31	J/mol×K	596.11	Calculated Property
Cp,gas	584.21	J/mol×K	676.89	Calculated Property
Cp,gas	617.70	J/mol×K	757.67	Calculated Property
Cp,gas	646.87	J/mol×K	838.44	Calculated Property
Cp,gas	673.83	J/mol×K	919.22	Calculated Property
Cp,gas	700.65	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0062894; 0.0041735]	Pa×s	[513.42; 806.15]	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			-6.19833e+00
Coefficient B			5.79880e+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.			513.42
Temperature range, max.			806.15
η	0.0062894	Pa×s	513.42	Calculated Property
η	0.0058801	Pa×s	545.95	Calculated Property
η	0.0055392	Pa×s	578.47	Calculated Property
η	0.0052514	Pa×s	611.00	Calculated Property
η	0.0050055	Pa×s	643.52	Calculated Property
η	0.0047931	Pa×s	676.05	Calculated Property
η	0.0046080	Pa×s	708.57	Calculated Property
η	0.0044455	Pa×s	741.10	Calculated Property
η	0.0043016	Pa×s	773.62	Calculated Property
η	0.0041735	Pa×s	806.15	Calculated Property

Similar Compounds

Find more compounds similar to 1,2:4,5-Dibenzopyrene.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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