Chemical Properties of 1,2,9,10-Dibenzopyrene (CAS 191-30-0)

InChI

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

InChI Key

JNTHRSHGARDABO-UHFFFAOYSA-N

Formula

C24H14

SMILES

c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34

Molecular Weight¹

302.37

CAS

191-30-0

Other Names

• 1,2,3,4-Dibenzpyrene
• 1,2,4,5-Dibenzpyrene
• 1,2:3,4-Dibenzopyrene
• 1,2:9,10-Dibenzopyrene
• 1,2:9,1o-Dibenzopyrene
• 2,3:4,5-Dibenzopyrene
• 4,5,6,7-Dibenzpyrene
• 4,5:6,7-Dibenzpyrene
• Ba 51-090462
• Db(a,l)p
• Dibenz[a,l]pyrene
• Dibenzo(a,1)pyrene
• Dibenzo(a,d)pyrene
• Dibenzo[a,l]pyrene
• Dibenzo[def,p]chrysene
• NSC 90324

• 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_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	422.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.47	kJ/mol	Joback Calculated Property
ΔvapH°	140.28	kJ/mol	Relay (1.0) Calculated Property
IE	[7.03; 7.27]	eV
IE	7.27	eV	NIST
IE	7.03	eV	NIST
log10WS	-9.02		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	[538.21; 3423.00]
Inp	538.21		NIST
Inp	3423.00		NIST
Inp	3423.00		NIST
Inp	553.00		NIST
Inp	541.90		NIST
Inp	540.01		NIST
Inp	538.21		NIST
Inp	553.00		NIST
Tboil	824.03	K	Relay (1.0) Calculated Property
Tc	1175.70	K	Relay (1.0) Calculated Property
Tfus	501.20 ± 0.40	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	[24.68; 24.68]	kJ/mol	[501.20; 501.20]
ΔfusH	24.68	kJ/mol	501.20	NIST
ΔfusH	24.68	kJ/mol	501.20	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	[0.0064650; 0.0041735]	Pa×s	[501.20; 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
Temperature range, min.			501.20
Temperature range, max.			806.15
η	0.0064650	Pa×s	501.20	Calculated Property
η	0.0060083	Pa×s	535.08	Calculated Property
η	0.0056328	Pa×s	568.97	Calculated Property
η	0.0053192	Pa×s	602.85	Calculated Property
η	0.0050538	Pa×s	636.73	Calculated Property
η	0.0048265	Pa×s	670.62	Calculated Property
η	0.0046299	Pa×s	704.50	Calculated Property
η	0.0044583	Pa×s	738.38	Calculated Property
η	0.0043073	Pa×s	772.26	Calculated Property
η	0.0041735	Pa×s	806.15	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,9,10-Dibenzopyrene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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