Chemical Properties of DIBENZ[A,J]ANTHRACENE

InChI

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

InChI Key

KLIHYVJAYWCEDM-UHFFFAOYSA-N

Formula

C22H14

SMILES

c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12

Molecular Weight¹

278.35

Other Names

• 1,2,7,8-dibenzanthracene
• 1,2:7,8-Dibenzanthracene
• 3,4,5,6-Dibenzanthracene
• Dibenzo(a,j)anthracene
• Dibenzo-1,2,7,8-anthracene

• ω : Acentric Factor.
• C_p,gas : Ideal gas 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_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	0.6031		Relay (1.0) Calculated Property
EA	0.59 ± 0.01	eV	NIST
ΔfG°	644.48	kJ/mol	Joback Calculated Property
ΔfH°gas	355.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.69	kJ/mol	Joback Calculated Property
ΔvapH°	127.51	kJ/mol	Relay (1.0) Calculated Property
IE	[7.39; 7.68]	eV
IE	7.40 ± 0.02	eV	NIST
IE	7.43	eV	NIST
IE	7.39 ± 0.04	eV	NIST
IE	7.58	eV	NIST
IE	7.68	eV	NIST
IE	7.42	eV	NIST
IE	7.40	eV	NIST
log10WS	-8.57		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
Inp	[487.53; 3078.00]
Inp	3063.00		NIST
Inp	3063.00		NIST
Inp	3078.00		NIST
Inp	490.89		NIST
Inp	489.80		NIST
Inp	489.80		NIST
Inp	487.53		NIST
Inp	488.81		NIST
Inp	3063.00		NIST
Tboil	795.32	K	Relay (1.0) Calculated Property
Tc	1097.64	K	Relay (1.0) Calculated Property
Tfus	520.00	K	Relay (1.0) Calculated Property
Vc	0.835	m3/kmol	Relay (1.0) Calculated Property

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	[0.0022584; 0.0012295]	Pa×s	[532.48; 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.			532.48
Temperature range, max.			763.11
η	0.0022584	Pa×s	532.48	Calculated Property
η	0.0020591	Pa×s	558.11	Calculated Property
η	0.0018927	Pa×s	583.73	Calculated Property
η	0.0017521	Pa×s	609.36	Calculated Property
η	0.0016321	Pa×s	634.98	Calculated Property
η	0.0015287	Pa×s	660.61	Calculated Property
η	0.0014389	Pa×s	686.23	Calculated Property
η	0.0013603	Pa×s	711.86	Calculated Property
η	0.0012909	Pa×s	737.48	Calculated Property
η	0.0012295	Pa×s	763.11	Calculated Property

Similar Compounds

Find more compounds similar to DIBENZ[A,J]ANTHRACENE.

Sources

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

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