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_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 (1.0) Calculated Property
ΔfH°gas	419.84	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.68	kJ/mol	Joback Calculated Property
ΔvapH°	157.50	kJ/mol	Relay (1.0) 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 (1.0) 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 (1.0) Calculated Property
Tc	1208.33	K	Relay (1.0) Calculated Property
Tfus	581.79	K	Relay (1.0) Calculated Property
Vc	0.979	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[305.00; 776.09]	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			-1.54670e+02
Coefficient B			2.13840e+00
Coefficient C			-1.83724e-03
Coefficient D			6.29600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.00	J/mol×K	273.00	Calculated Property
Cp,gas	399.78	J/mol×K	353.78	Calculated Property
Cp,gas	479.31	J/mol×K	434.56	Calculated Property
Cp,gas	545.57	J/mol×K	515.33	Calculated Property
Cp,gas	600.56	J/mol×K	596.11	Calculated Property
Cp,gas	646.27	J/mol×K	676.89	Calculated Property
Cp,gas	684.68	J/mol×K	757.67	Calculated Property
Cp,gas	717.80	J/mol×K	838.44	Calculated Property
Cp,gas	747.60	J/mol×K	919.22	Calculated Property
Cp,gas	776.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0031676; 0.0019849]	Pa×s	[622.78; 847.13]	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			-7.51972e+00
Coefficient B			1.09918e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			622.78
Temperature range, max.			847.13
η	0.0031676	Pa×s	622.78	Calculated Property
η	0.0029596	Pa×s	647.71	Calculated Property
η	0.0027792	Pa×s	672.64	Calculated Property
η	0.0026216	Pa×s	697.56	Calculated Property
η	0.0024828	Pa×s	722.49	Calculated Property
η	0.0023600	Pa×s	747.42	Calculated Property
η	0.0022506	Pa×s	772.35	Calculated Property
η	0.0021527	Pa×s	797.28	Calculated Property
η	0.0020645	Pa×s	822.20	Calculated Property
η	0.0019849	Pa×s	847.13	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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