Chemical Properties of 5,6,11,12-Tetraphenylnaphthacene (CAS 517-51-1)

InChI

InChI=1S/C42H28/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h1-28H

InChI Key

YYMBJDOZVAITBP-UHFFFAOYSA-N

Formula

C42H28

SMILES

c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1

Molecular Weight¹

532.69

CAS

517-51-1

Other Names

• 5,6,11,12-tetraphenyltetracene
• Rubren
• naphthacene, 5,6,11,12-tetraphenyl-
• rubrene

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• 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	0.8636		Relay (1.0) Calculated Property
ΔcH°solid	-21149.00 ± 21.00	kJ/mol	NIST
ΔfG°	1126.98	kJ/mol	Joback Calculated Property
ΔfH°gas	882.00	kJ/mol	NIST
ΔfH°solid	[620.00; 620.00]	kJ/mol
ΔfH°solid	620.00 ± 22.00	kJ/mol	NIST
ΔfH°solid	620.00 ± 21.00	kJ/mol	NIST
ΔfusH°	63.46	kJ/mol	Joback Calculated Property
ΔsubH°	262.00	kJ/mol	NIST
ΔvapH°	219.44	kJ/mol	Relay (1.0) Calculated Property
IE	6.41	eV	NIST
log10WS	-13.37		Relay (1.0) Calculated Property
logPoct/wat	11.814		Crippen Calculated Property
McVol	425.460	ml/mol	McGowan Calculated Property
Pc	1149.10	kPa	Joback Calculated Property
Tboil	990.33	K	Relay (1.0) Calculated Property
Tc	1446.50	K	Relay (1.0) Calculated Property
Tfus	606.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	1.549	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	[160.60; 162.80]	kJ/mol	[453.00; 488.00]
ΔsubH	162.80 ± 4.20	kJ/mol	453.00	NIST
ΔsubH	160.60 ± 4.20	kJ/mol	488.00	NIST
ΔsubH	160.60 ± 4.20	kJ/mol	488.00	NIST
ΔvapH	213.20	kJ/mol	298.15	Solution calorimetry as a complementary tool for the determination of enthalpies of vaporization and sublimation of low volatile compounds at 298.15 K

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[502.49; 1302.93]	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			-2.13350e+02
Coefficient B			3.23120e+00
Coefficient C			-2.42492e-03
Coefficient D			7.10000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	502.49	J/mol×K	273.00	Calculated Property
Cp,gas	657.71	J/mol×K	353.78	Calculated Property
Cp,gas	791.13	J/mol×K	434.56	Calculated Property
Cp,gas	904.98	J/mol×K	515.33	Calculated Property
Cp,gas	1001.51	J/mol×K	596.11	Calculated Property
Cp,gas	1082.96	J/mol×K	676.89	Calculated Property
Cp,gas	1151.59	J/mol×K	757.67	Calculated Property
Cp,gas	1209.63	J/mol×K	838.44	Calculated Property
Cp,gas	1259.32	J/mol×K	919.22	Calculated Property
Cp,gas	1302.93	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015338; 0.0001128]	Pa×s	[606.15; 1187.36]	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			-1.18121e+01
Coefficient B			3.23202e+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.			606.15
Temperature range, max.			1187.36
η	0.0015338	Pa×s	606.15	Calculated Property
η	0.0009179	Pa×s	670.73	Calculated Property
η	0.0006012	Pa×s	735.31	Calculated Property
η	0.0004216	Pa×s	799.89	Calculated Property
η	0.0003117	Pa×s	864.47	Calculated Property
η	0.0002404	Pa×s	929.04	Calculated Property
η	0.0001918	Pa×s	993.62	Calculated Property
η	0.0001572	Pa×s	1058.20	Calculated Property
η	0.0001319	Pa×s	1122.78	Calculated Property
η	0.0001128	Pa×s	1187.36	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[660.66; 852.18]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			2.26410e+01
Coefficient B			-1.47679e+04
Coefficient C			0.00000e+00
Temperature range, min.			660.66
Temperature range, max.			852.18
Pvap	1.33	kPa	660.66	Calculated Property
Pvap	2.68	kPa	681.94	Calculated Property
Pvap	5.16	kPa	703.22	Calculated Property
Pvap	9.56	kPa	724.50	Calculated Property
Pvap	17.10	kPa	745.78	Calculated Property
Pvap	29.62	kPa	767.06	Calculated Property
Pvap	49.80	kPa	788.34	Calculated Property
Pvap	81.49	kPa	809.62	Calculated Property
Pvap	130.01	kPa	830.90	Calculated Property
Pvap	202.64	kPa	852.18	Calculated Property

Similar Compounds

Find more compounds similar to 5,6,11,12-Tetraphenylnaphthacene.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Solution calorimetry as a complementary tool for the determination of enthalpies of vaporization and sublimation of low volatile compounds at 298.15 K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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