Chemical Properties of Pentacene (CAS 135-48-8)

InChI

InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H

InChI Key

SLIUAWYAILUBJU-UHFFFAOYSA-N

Formula

C22H14

SMILES

c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1

Molecular Weight¹

278.35

CAS

135-48-8

Other Names

• 2,3,6,7-Dibenzanthracene
• 2,3:6,7-dibenzanthracene
• benzo[b]naphthacene
• lin-dibenzanthracene
• lin-naphthoanthracene

• ω : Acentric Factor.
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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).
• ρ_c : Critical density (kg/m³).
• 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	0.6106		Relay (1.0) Calculated Property
BasG	836.00	kJ/mol	NIST
EA	1.39 ± 0.04	eV	NIST
ΔfG°	644.48	kJ/mol	Joback Calculated Property
ΔfH°gas	361.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.69	kJ/mol	Joback Calculated Property
ΔsubH°	[158.00; 184.00]	kJ/mol
ΔsubH°	184.00 ± 10.00	kJ/mol	NIST
ΔsubH°	184.00 ± 10.00	kJ/mol	NIST
ΔsubH°	158.00	kJ/mol	NIST
ΔvapH°	134.17	kJ/mol	Relay (1.0) Calculated Property
IE	[6.23; 6.74]	eV
IE	6.63 ± 0.05	eV	NIST
IE	6.61	eV	NIST
IE	6.64	eV	NIST
IE	6.74 ± 0.01	eV	NIST
IE	6.60 ± 0.10	eV	NIST
IE	6.61	eV	NIST
IE	6.62	eV	NIST
IE	Outlier 6.23	eV	NIST
IE	6.61 ± 0.02	eV	NIST
log10WS	-9.52		Relay (1.0) Calculated Property
logPoct/wat	6.299		Crippen Calculated Property
McVol	219.240	ml/mol	McGowan Calculated Property
Pc	2347.36	kPa	Joback Calculated Property
ρc	345.43 ± 10.02	kg/m3	NIST
Inp	[483.80; 486.81]
Inp	486.81		NIST
Inp	486.81		NIST
Inp	486.81		NIST
Inp	483.80		NIST
Inp	486.80		NIST
Inp	486.81		NIST
Inp	483.80		NIST
Tboil	797.52	K	Relay (1.0) Calculated Property
Tc	1100.88	K	Relay (1.0) Calculated Property
Tfus	[544.00; 544.00]	K
Tfus	544.00 ± 2.00	K	NIST
Tfus	544.00 ± 3.00	K	NIST
Vc	0.835	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[553.00; 587.00]	J/mol×K	[550.00; 590.00]
Cp,liquid	553.00	J/mol×K	550.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	562.00	J/mol×K	560.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	570.00	J/mol×K	570.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	579.00	J/mol×K	580.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	587.00	J/mol×K	590.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,solid	[264.50; 367.20]	J/mol×K	[258.10; 350.00]
Cp,solid	264.50	J/mol×K	258.10	Heat Capacities of Tetracene and Pentacene
Cp,solid	265.50	J/mol×K	258.10	Heat Capacities of Tetracene and Pentacene
Cp,solid	267.20	J/mol×K	258.10	Heat Capacities of Tetracene and Pentacene
Cp,solid	275.70	J/mol×K	268.30	Heat Capacities of Tetracene and Pentacene
Cp,solid	277.20	J/mol×K	268.30	Heat Capacities of Tetracene and Pentacene
Cp,solid	277.10	J/mol×K	268.30	Heat Capacities of Tetracene and Pentacene
Cp,solid	288.90	J/mol×K	278.50	Heat Capacities of Tetracene and Pentacene
Cp,solid	287.10	J/mol×K	278.50	Heat Capacities of Tetracene and Pentacene
Cp,solid	287.50	J/mol×K	278.50	Heat Capacities of Tetracene and Pentacene
Cp,solid	299.70	J/mol×K	288.70	Heat Capacities of Tetracene and Pentacene
Cp,solid	299.70	J/mol×K	288.70	Heat Capacities of Tetracene and Pentacene
Cp,solid	299.20	J/mol×K	288.70	Heat Capacities of Tetracene and Pentacene
Cp,solid	311.60	J/mol×K	298.90	Heat Capacities of Tetracene and Pentacene
Cp,solid	311.50	J/mol×K	298.90	Heat Capacities of Tetracene and Pentacene
Cp,solid	311.00	J/mol×K	298.90	Heat Capacities of Tetracene and Pentacene
Cp,solid	322.10	J/mol×K	309.10	Heat Capacities of Tetracene and Pentacene
Cp,solid	322.40	J/mol×K	309.10	Heat Capacities of Tetracene and Pentacene
Cp,solid	322.30	J/mol×K	309.10	Heat Capacities of Tetracene and Pentacene
Cp,solid	332.50	J/mol×K	319.40	Heat Capacities of Tetracene and Pentacene
Cp,solid	333.20	J/mol×K	319.40	Heat Capacities of Tetracene and Pentacene
Cp,solid	332.10	J/mol×K	319.40	Heat Capacities of Tetracene and Pentacene
Cp,solid	345.70	J/mol×K	329.60	Heat Capacities of Tetracene and Pentacene
Cp,solid	346.50	J/mol×K	329.60	Heat Capacities of Tetracene and Pentacene
Cp,solid	344.50	J/mol×K	329.60	Heat Capacities of Tetracene and Pentacene
Cp,solid	356.20	J/mol×K	339.80	Heat Capacities of Tetracene and Pentacene
Cp,solid	354.90	J/mol×K	339.80	Heat Capacities of Tetracene and Pentacene
Cp,solid	355.10	J/mol×K	339.80	Heat Capacities of Tetracene and Pentacene
Cp,solid	365.50	J/mol×K	350.00	Heat Capacities of Tetracene and Pentacene
Cp,solid	367.20	J/mol×K	350.00	Heat Capacities of Tetracene and Pentacene
Cp,solid	366.00	J/mol×K	350.00	Heat Capacities of Tetracene and Pentacene
ΔsubH	[154.00; 157.70]	kJ/mol	[463.00; 510.00]
ΔsubH	157.00 ± 14.00	kJ/mol	463.00	NIST
ΔsubH	157.70	kJ/mol	505.00	NIST
ΔsubH	154.00 ± 5.00	kJ/mol	510.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[258.59; 663.55]	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			-1.33890e+02
Coefficient B			1.82160e+00
Coefficient C			-1.54996e-03
Coefficient D			5.25800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	258.59	J/mol×K	273.00	Calculated Property
Cp,gas	339.84	J/mol×K	353.78	Calculated Property
Cp,gas	408.15	J/mol×K	434.56	Calculated Property
Cp,gas	465.18	J/mol×K	515.33	Calculated Property
Cp,gas	512.59	J/mol×K	596.11	Calculated Property
Cp,gas	552.04	J/mol×K	676.89	Calculated Property
Cp,gas	585.20	J/mol×K	757.67	Calculated Property
Cp,gas	613.73	J/mol×K	838.44	Calculated Property
Cp,gas	639.29	J/mol×K	919.22	Calculated Property
Cp,gas	663.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021642; 0.0012295]	Pa×s	[544.00; 763.11]	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			-8.10511e+00
Coefficient B			1.07136e+03
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.			544.00
Temperature range, max.			763.11
η	0.0021642	Pa×s	544.00	Calculated Property
η	0.0019891	Pa×s	568.35	Calculated Property
η	0.0018409	Pa×s	592.69	Calculated Property
η	0.0017142	Pa×s	617.04	Calculated Property
η	0.0016049	Pa×s	641.38	Calculated Property
η	0.0015098	Pa×s	665.73	Calculated Property
η	0.0014264	Pa×s	690.07	Calculated Property
η	0.0013529	Pa×s	714.42	Calculated Property
η	0.0012877	Pa×s	738.76	Calculated Property
η	0.0012295	Pa×s	763.11	Calculated Property

Similar Compounds

Find more compounds similar to Pentacene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Heat Capacities of Tetracene and Pentacene
• Joback Method
• McGowan Method
• NIST Webbook
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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