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

• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas 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
BasG	836.00	kJ/mol	NIST
EA	1.39 ± 0.04	eV	NIST
ΔfG°	644.48	kJ/mol	Joback Calculated Property
ΔfH°gas	468.99	kJ/mol	Joback 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°	75.39	kJ/mol	Joback 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	-8.69		Crippen 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	820.30	K	Joback Calculated Property
Tc	1089.89	K	Joback Calculated Property
Tfus	[544.00; 544.00]	K
Tfus	544.00 ± 2.00	K	NIST
Tfus	544.00 ± 3.00	K	NIST
Vc	0.848	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[607.64; 691.04]	J/mol×K	[820.30; 1089.89]
Cp,gas	607.64	J/mol×K	820.30	Joback Calculated Property
Cp,gas	622.45	J/mol×K	865.23	Joback Calculated Property
Cp,gas	636.52	J/mol×K	910.16	Joback Calculated Property
Cp,gas	650.13	J/mol×K	955.09	Joback Calculated Property
Cp,gas	663.56	J/mol×K	1000.03	Joback Calculated Property
Cp,gas	677.10	J/mol×K	1044.96	Joback Calculated Property
Cp,gas	691.04	J/mol×K	1089.89	Joback Calculated Property
Cp,solid	[264.50; 367.20]	J/mol×K	[258.10; 350.00]
Cp,solid	265.50	J/mol×K	258.10	Heat Ca...
Cp,solid	267.20	J/mol×K	258.10	Heat Ca...
Cp,solid	264.50	J/mol×K	258.10	Heat Ca...
Cp,solid	275.70	J/mol×K	268.30	Heat Ca...
Cp,solid	277.20	J/mol×K	268.30	Heat Ca...
Cp,solid	277.10	J/mol×K	268.30	Heat Ca...
Cp,solid	287.50	J/mol×K	278.50	Heat Ca...
Cp,solid	288.90	J/mol×K	278.50	Heat Ca...
Cp,solid	287.10	J/mol×K	278.50	Heat Ca...
Cp,solid	299.70	J/mol×K	288.70	Heat Ca...
Cp,solid	299.70	J/mol×K	288.70	Heat Ca...
Cp,solid	299.20	J/mol×K	288.70	Heat Ca...
Cp,solid	311.60	J/mol×K	298.90	Heat Ca...
Cp,solid	311.50	J/mol×K	298.90	Heat Ca...
Cp,solid	311.00	J/mol×K	298.90	Heat Ca...
Cp,solid	322.30	J/mol×K	309.10	Heat Ca...
Cp,solid	322.40	J/mol×K	309.10	Heat Ca...
Cp,solid	322.10	J/mol×K	309.10	Heat Ca...
Cp,solid	332.50	J/mol×K	319.40	Heat Ca...
Cp,solid	333.20	J/mol×K	319.40	Heat Ca...
Cp,solid	332.10	J/mol×K	319.40	Heat Ca...
Cp,solid	345.70	J/mol×K	329.60	Heat Ca...
Cp,solid	346.50	J/mol×K	329.60	Heat Ca...
Cp,solid	344.50	J/mol×K	329.60	Heat Ca...
Cp,solid	356.20	J/mol×K	339.80	Heat Ca...
Cp,solid	354.90	J/mol×K	339.80	Heat Ca...
Cp,solid	355.10	J/mol×K	339.80	Heat Ca...
Cp,solid	365.50	J/mol×K	350.00	Heat Ca...
Cp,solid	367.20	J/mol×K	350.00	Heat Ca...
Cp,solid	366.00	J/mol×K	350.00	Heat Ca...
η	[0.0011148; 0.0022584]	Pa×s	[532.48; 820.30]
η	0.0022584	Pa×s	532.48	Joback Calculated Property
η	0.0019125	Pa×s	580.45	Joback Calculated Property
η	0.0016611	Pa×s	628.42	Joback Calculated Property
η	0.0014719	Pa×s	676.39	Joback Calculated Property
η	0.0013254	Pa×s	724.36	Joback Calculated Property
η	0.0012090	Pa×s	772.33	Joback Calculated Property
η	0.0011148	Pa×s	820.30	Joback Calculated Property
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

Similar Compounds

Find more compounds similar to Pentacene.

Sources

• Crippen Method
• Crippen Method
• Heat Capacities of Tetracene and Pentacene
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.