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

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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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
ΔfG°	752.58	kJ/mol	Joback Calculated Property
ΔfH°gas	561.85	kJ/mol	Joback Calculated Property
ΔfusH°	38.47	kJ/mol	Joback Calculated Property
ΔvapH°	81.51	kJ/mol	Joback 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	-9.91		Crippen 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	882.32	K	Joback Calculated Property
Tc	1151.38	K	Joback Calculated Property
Tfus	556.80 ± 0.10	K	NIST
Vc	0.911	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[661.66; 757.84]	J/mol×K	[882.32; 1151.38]
Cp,gas	661.66	J/mol×K	882.32	Joback Calculated Property
Cp,gas	676.44	J/mol×K	927.16	Joback Calculated Property
Cp,gas	691.24	J/mol×K	972.01	Joback Calculated Property
Cp,gas	706.42	J/mol×K	1016.85	Joback Calculated Property
Cp,gas	722.35	J/mol×K	1061.69	Joback Calculated Property
Cp,gas	739.36	J/mol×K	1106.54	Joback Calculated Property
Cp,gas	757.84	J/mol×K	1151.38	Joback Calculated Property
η	[0.0039222; 0.0052883]	Pa×s	[606.52; 882.32]
η	0.0052883	Pa×s	606.52	Joback Calculated Property
η	0.0049439	Pa×s	652.49	Joback Calculated Property
η	0.0046630	Pa×s	698.45	Joback Calculated Property
η	0.0044300	Pa×s	744.42	Joback Calculated Property
η	0.0042338	Pa×s	790.39	Joback Calculated Property
η	0.0040664	Pa×s	836.35	Joback Calculated Property
η	0.0039222	Pa×s	882.32	Joback Calculated Property
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

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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