Chemical Properties of Benzo[b]triphenylene (CAS 215-58-7)

InChI

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

InChI Key

RAASUWZPTOJQAY-UHFFFAOYSA-N

Formula

C22H14

SMILES

c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1

Molecular Weight¹

278.35

CAS

215-58-7

Other Names

• 1,2,3,4-Dibenzanthracene
• 1,2:3,4-dibenzanthracene
• 1,2:3,4-dibenzoanthracene
• 2,3-Benztriphenylene
• 2,3-benzotriphenylene
• Db(a,c)A
• dibenz[a,c]anthracene
• dibenzo[a,c]anthracene
• naphtho-2',3':9,10-phenanthrene

• ω : Acentric Factor.
• 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_fusH : Enthalpy of fusion at a given temperature (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).
• 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	0.5935		Relay (1.0) Calculated Property
ΔfG°	644.48	kJ/mol	Joback Calculated Property
ΔfH°gas	331.00 ± 11.00	kJ/mol	NIST
ΔfH°solid	184.80 ± 8.70	kJ/mol	NIST
ΔfusH°	33.69	kJ/mol	Joback Calculated Property
ΔsubH°	[145.90; 159.00]	kJ/mol
ΔsubH°	145.90 ± 6.00	kJ/mol	NIST
ΔsubH°	159.00 ± 6.00	kJ/mol	NIST
ΔsubH°	159.00 ± 6.00	kJ/mol	NIST
ΔvapH°	132.30 ± 1.80	kJ/mol	NIST
IE	[7.35; 7.61]	eV
IE	7.39	eV	NIST
IE	7.44	eV	NIST
IE	7.44 ± 0.04	eV	NIST
IE	7.35 ± 0.01	eV	NIST
IE	7.60	eV	NIST
IE	7.61	eV	NIST
IE	7.43	eV	NIST
IE	7.39 ± 0.02	eV	NIST
IE	7.39	eV	NIST
log10WS	-8.62		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	[483.27; 3151.00]
Inp	3089.00		NIST
Inp	3142.00		NIST
Inp	3142.00		NIST
Inp	3089.00		NIST
Inp	3103.00		NIST
Inp	3114.00		NIST
Inp	3080.00		NIST
Inp	3151.00		NIST
Inp	3099.00		NIST
Inp	3142.00		NIST
Inp	496.60		NIST
Inp	495.90		NIST
Inp	495.01		NIST
Inp	495.10		NIST
Inp	495.92		NIST
Inp	495.10		NIST
Inp	490.13		NIST
Inp	496.20		NIST
Inp	497.09		NIST
Inp	495.01		NIST
Inp	483.27		NIST
Inp	483.27		NIST
Inp	495.56		NIST
Inp	495.00		NIST
Inp	495.10		NIST
Inp	493.39		NIST
Inp	495.05		NIST
Inp	495.00		NIST
Inp	495.01		NIST
Inp	498.34		NIST
Inp	500.25		NIST
Tboil	791.20	K	NIST
Tc	1098.37	K	Relay (1.0) Calculated Property
Tfus	[477.00; 479.15]	K
Tfus	479.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	478.20 ± 4.00	K	NIST
Tfus	477.00 ± 4.00	K	NIST
Tfus	478.00 ± 4.00	K	NIST
Vc	0.832	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[25.82; 25.82]	kJ/mol	[553.50; 553.50]
ΔfusH	25.82	kJ/mol	553.50	NIST
ΔfusH	25.82	kJ/mol	553.50	NIST
ΔsubH	135.00	kJ/mol	383.00	NIST
ΔvapH	97.50	kJ/mol	398.00	NIST
Pvap	[2.81e-10; 0.09]	kPa	[298.15; 510.00]
Pvap	2.81e-10	kPa	298.15	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.93e-10	kPa	300.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.21e-09	kPa	310.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.09e-08	kPa	320.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	4.79e-08	kPa	330.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.88e-07	kPa	340.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.70e-07	kPa	350.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.17e-06	kPa	360.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.50e-06	kPa	370.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.80e-05	kPa	380.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	4.65e-05	kPa	390.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.13e-04	kPa	400.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.58e-04	kPa	410.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	5.59e-04	kPa	420.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.15e-03	kPa	430.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.27e-03	kPa	440.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	4.29e-03	kPa	450.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	7.79e-03	kPa	460.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.01	kPa	470.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.02	kPa	480.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.04	kPa	490.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.06	kPa	500.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.09	kPa	510.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons

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	[0.0028394; 0.0012295]	Pa×s	[478.09; 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.			478.09
Temperature range, max.			763.11
η	0.0028394	Pa×s	478.09	Calculated Property
η	0.0024703	Pa×s	509.76	Calculated Property
η	0.0021846	Pa×s	541.43	Calculated Property
η	0.0019583	Pa×s	573.09	Calculated Property
η	0.0017757	Pa×s	604.76	Calculated Property
η	0.0016259	Pa×s	636.43	Calculated Property
η	0.0015012	Pa×s	668.10	Calculated Property
η	0.0013961	Pa×s	699.77	Calculated Property
η	0.0013065	Pa×s	731.44	Calculated Property
η	0.0012295	Pa×s	763.11	Calculated Property

Similar Compounds

Find more compounds similar to Benzo[b]triphenylene.

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
• Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
• Joback Method
• McGowan Method
• NIST Webbook

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