Chemical Properties of Benzo[a]pentacene (CAS 239-98-5)

InChI

InChI=1S/C26H16/c1-2-7-19-12-22-15-24-16-26-20(10-9-17-5-3-4-8-25(17)26)13-23(24)14-21(22)11-18(19)6-1/h1-16H

InChI Key

PLKNNIMJRPBOSW-UHFFFAOYSA-N

Formula

C26H16

SMILES

c1ccc2cc3cc4cc5c(ccc6ccccc65)cc4cc3cc2c1

Molecular Weight¹

328.41

CAS

239-98-5

• ω : Acentric Factor.
• 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_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
ω	0.6853		Relay (... Calculated Property
ΔfG°	775.18	kJ/mol	Joback Calculated Property
ΔfH°gas	419.84	kJ/mol	Relay (... Calculated Property
ΔfusH°	40.68	kJ/mol	Joback Calculated Property
ΔvapH°	158.57	kJ/mol	Relay (... Calculated Property
IE	[6.32; 6.72]	eV
IE	6.61 ± 0.02	eV	NIST
IE	6.72	eV	NIST
IE	6.72 ± 0.04	eV	NIST
IE	6.69	eV	NIST
IE	6.32	eV	NIST
log10WS	-10.64		Relay (... Calculated Property
logPoct/wat	7.453		Crippen Calculated Property
McVol	256.140	ml/mol	McGowan Calculated Property
Pc	2032.72	kPa	Joback Calculated Property
Inp	[624.03; 624.28]
Inp	624.28		NIST
Inp	624.03		NIST
Inp	624.28		NIST
Tboil	869.55	K	Relay (... Calculated Property
Tc	1208.39	K	Relay (... Calculated Property
Tfus	579.16	K	Relay (... Calculated Property
Vc	0.981	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[753.48; 858.23]	J/mol×K	[935.78; 1209.93]
Cp,gas	753.48	J/mol×K	935.78	Joback Calculated Property
Cp,gas	769.57	J/mol×K	981.47	Joback Calculated Property
Cp,gas	785.72	J/mol×K	1027.16	Joback Calculated Property
Cp,gas	802.30	J/mol×K	1072.85	Joback Calculated Property
Cp,gas	819.68	J/mol×K	1118.55	Joback Calculated Property
Cp,gas	838.20	J/mol×K	1164.24	Joback Calculated Property
Cp,gas	858.23	J/mol×K	1209.93	Joback Calculated Property
η	[0.0017553; 0.0031676]	Pa×s	[622.78; 935.78]
η	0.0031676	Pa×s	622.78	Joback Calculated Property
η	0.0027637	Pa×s	674.95	Joback Calculated Property
η	0.0024589	Pa×s	727.11	Joback Calculated Property
η	0.0022223	Pa×s	779.28	Joback Calculated Property
η	0.0020341	Pa×s	831.45	Joback Calculated Property
η	0.0018814	Pa×s	883.61	Joback Calculated Property
η	0.0017553	Pa×s	935.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzo[a]pentacene.

Sources

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

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