Chemical Properties of Dibenzo(a,i)pyrene (CAS 189-55-9)

InChI

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

InChI Key

TUGYIJVAYAHHHM-UHFFFAOYSA-N

Formula

C24H14

SMILES

c1ccc2c(c1)cc1ccc3cc4ccccc4c4ccc2c1c34

Molecular Weight¹

302.37

CAS

189-55-9

Other Names

• 1,2,7,8-Dibenzopyrene
• 1,2:7,8-Dibenzpyrene
• 3,4,9,10-Dibenzopyrene
• 3,4,9,10-Dibenzpyrene
• 3,4:9,10-Dibenzopyrene
• 3,4:9,10-Dibenzpyrene
• Benzo[rst]pentaphene
• DB(a,i)P
• Dibenz(a,i)pyrene
• Dibenzo(b,h)pyrene
• Dibenzo-3,4,9,10-pyrene
• NSC 87521
• Rcra waste number U064

• 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_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
ΔfH°gas	397.57	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	[6.95; 7.30]	eV
IE	6.95	eV	NIST
IE	7.07 ± 0.04	eV	NIST
IE	7.30	eV	NIST
IE	7.06	eV	NIST
log10WS	-9.29		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	[556.32; 3570.00]
Inp	3526.00		NIST
Inp	3526.00		NIST
Inp	3570.00		NIST
Inp	3526.00		NIST
Inp	556.47		NIST
Inp	557.20		NIST
Inp	560.34		NIST
Inp	556.32		NIST
Inp	556.32		NIST
Inp	556.47		NIST
Inp	586.40		NIST
Inp	556.47		NIST
Inp	558.11		NIST
Inp	3570.00		NIST
Tboil	830.38	K	Relay (1.0) Calculated Property
Tc	1170.73	K	Relay (1.0) Calculated Property
Tfus	[554.65; 556.80]	K
Tfus	554.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	556.80 ± 0.10	K	NIST
Vc	0.905	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	[27.87; 27.87]	kJ/mol	[556.80; 556.80]
ΔfusH	27.87	kJ/mol	556.80	NIST
ΔfusH	27.87	kJ/mol	556.80	NIST

Pressure Dependent Properties

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	[0.0057713; 0.0041735]	Pa×s	[555.72; 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.			555.72
Temperature range, max.			806.15
η	0.0057713	Pa×s	555.72	Calculated Property
η	0.0054912	Pa×s	583.55	Calculated Property
η	0.0052483	Pa×s	611.37	Calculated Property
η	0.0050361	Pa×s	639.20	Calculated Property
η	0.0048490	Pa×s	667.02	Calculated Property
η	0.0046831	Pa×s	694.85	Calculated Property
η	0.0045350	Pa×s	722.67	Calculated Property
η	0.0044021	Pa×s	750.50	Calculated Property
η	0.0042822	Pa×s	778.32	Calculated Property
η	0.0041735	Pa×s	806.15	Calculated Property

Similar Compounds

Find more compounds similar to Dibenzo(a,i)pyrene.

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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