Chemical Properties of Triphenylene (CAS 217-59-4)

InChI

InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H

InChI Key

SLGBZMMZGDRARJ-UHFFFAOYSA-N

Formula

C18H12

SMILES

c1ccc2c(c1)c1ccccc1c1ccccc21

Molecular Weight¹

228.29

CAS

217-59-4

Other Names

• 1,2,3,4-Dibenznaphthalene
• 9,10-Benzophenanthrene
• 9,10-Benzphenanthrene
• Benzo[l]phenanthrene
• Isochrysene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• C_sat : Molar heat capacity at saturation pressure (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_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_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5070		Relay (1.0) Calculated Property
PAff	[818.00; 819.20]	kJ/mol
PAff	819.20	kJ/mol	NIST
PAff	818.00	kJ/mol	NIST
BasG	[791.20; 792.90]	kJ/mol
BasG	791.20	kJ/mol	NIST
BasG	792.90	kJ/mol	NIST
ΔcH°solid	[-8950.00; -8939.24]	kJ/mol
ΔcH°solid	-8950.00 ± 1.20	kJ/mol	NIST
ΔcH°solid	-8939.24 ± 0.46	kJ/mol	NIST
ΔcH°solid	-8945.40 ± 2.20	kJ/mol	NIST
EA	[0.14; 0.28]	eV
EA	0.28 ± 0.01	eV	NIST
EA	0.14	eV	NIST
ΔfG°	513.78	kJ/mol	Joback Calculated Property
ΔfH°gas	270.10 ± 4.40	kJ/mol	NIST
ΔfH°solid	[141.00; 151.80]	kJ/mol
ΔfH°solid	150.00 ± 2.90	kJ/mol	NIST
ΔfH°solid	151.80 ± 1.50	kJ/mol	NIST
ΔfH°solid	141.00 ± 0.46	kJ/mol	NIST
ΔfusH°	26.70	kJ/mol	Joback Calculated Property
ΔsubH°	[107.00; 127.00]	kJ/mol
ΔsubH°	120.10 ± 3.30	kJ/mol	NIST
ΔsubH°	127.00 ± 4.00	kJ/mol	NIST
ΔsubH°	127.00 ± 4.00	kJ/mol	NIST
ΔsubH°	107.00	kJ/mol	NIST
ΔvapH°	106.10 ± 3.90	kJ/mol	NIST
IE	[7.84; 8.20]	eV
IE	7.87 ± 0.02	eV	NIST
IE	8.00 ± 0.20	eV	NIST
IE	7.84 ± 0.05	eV	NIST
IE	7.89 ± 0.04	eV	NIST
IE	7.84 ± 0.01	eV	NIST
IE	8.20 ± 0.30	eV	NIST
IE	8.17	eV	NIST
IE	8.08	eV	NIST
IE	8.10	eV	NIST
IE	8.09	eV	NIST
IE	7.95	eV	NIST
IE	8.13	eV	NIST
IE	7.88 ± 0.02	eV	NIST
IE	7.88	eV	NIST
IE	7.86	eV	NIST
log10WS	[-6.74; -6.73]
log10WS	-6.74		Aq. Solubility Prediction
log10WS	-6.73		Estimated Solubility
logPoct/wat	5.146		Crippen Calculated Property
McVol	182.340	ml/mol	McGowan Calculated Property
Pc	2511.00	kPa	KDB
Inp	[397.36; 2411.00]
Inp	Outlier 2395.00		NIST
Inp	Outlier 2401.00		NIST
Inp	Outlier 2411.00		NIST
Inp	399.40		NIST
Inp	399.56		NIST
Inp	399.71		NIST
Inp	399.57		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	399.94		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	399.75		NIST
Inp	399.60		NIST
Inp	399.64		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	399.84		NIST
Inp	400.10		NIST
Inp	399.98		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	401.45		NIST
Inp	400.00		NIST
Inp	400.00		NIST
Inp	398.78		NIST
Inp	397.36		NIST
Inp	399.63		NIST
Inp	400.00		NIST
Inp	403.65		NIST
Inp	Outlier 2395.00		NIST
Inp	400.00		NIST
Inp	Outlier 2411.00		NIST
Inp	399.40		NIST
S°solid,1 bar	254.68	J/mol×K	NIST
Tboil	[698.00; 711.20]	K
Tboil	698.00	K	KDB
Tboil	711.20	K	NIST
Tc	1013.20	K	KDB
Tfus	[464.00; 474.00]	K
Tfus	472.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	464.00	K	KDB
Tfus	471.40	K	Aq. Solubility Prediction
Tfus	473.60 ± 0.40	K	NIST
Tfus	474.00 ± 3.00	K	NIST
Tfus	468.00 ± 3.00	K	NIST
Ttriple	[471.01; 471.01]	K
Ttriple	471.01 ± 0.01	K	NIST
Ttriple	471.01 ± 0.01	K	NIST
Vc	0.700	m3/kmol	KDB
Zc	0.2086470		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	259.20	J/mol×K	298.15	NIST
Csat	[445.30; 462.20]	J/mol×K	[480.00; 510.00]
Csat	445.30	J/mol×K	480.00	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
Csat	449.50	J/mol×K	490.00	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
Csat	455.10	J/mol×K	500.00	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
Csat	462.20	J/mol×K	510.00	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
ΔfusH	[23.00; 24.74]	kJ/mol	[471.00; 471.20]
ΔfusH	24.74	kJ/mol	471.00	NIST
ΔfusH	24.74	kJ/mol	471.00	NIST
ΔfusH	24.74	kJ/mol	471.01	NIST
ΔfusH	24.74	kJ/mol	471.01	NIST
ΔfusH	24.19	kJ/mol	471.06	NIST
ΔfusH	23.00	kJ/mol	471.20	NIST
ΔsubH	[107.10; 118.00]	kJ/mol	[293.00; 425.00]
ΔsubH	110.00	kJ/mol	293.00	NIST
ΔsubH	118.00 ± 4.20	kJ/mol	338.00	NIST
ΔsubH	118.00 ± 4.00	kJ/mol	368.00	NIST
ΔsubH	118.00 ± 4.00	kJ/mol	368.00	NIST
ΔsubH	114.50	kJ/mol	383.00	NIST
ΔsubH	107.60	kJ/mol	415.50	NIST
ΔsubH	107.10	kJ/mol	425.00	NIST
ΔvapH	[67.70; 88.50]	kJ/mol	[398.00; 651.50]
ΔvapH	88.50	kJ/mol	398.00	NIST
ΔvapH	67.70	kJ/mol	651.50	NIST
Psub	[1.70e-05; 3.75e-04]	kPa	[368.40; 399.10]
Psub	1.70e-05	kPa	368.40	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	4.48e-05	kPa	377.40	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	4.51e-05	kPa	377.70	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	4.64e-05	kPa	378.00	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	1.16e-04	kPa	386.70	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	1.78e-04	kPa	390.70	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	2.64e-04	kPa	394.90	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	2.58e-04	kPa	395.00	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Psub	3.75e-04	kPa	399.10	Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
Pvap	[1.30e-07; 0.92]	kPa	[298.15; 510.00]
Pvap	1.30e-07	kPa	298.15	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.69e-07	kPa	300.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.70e-07	kPa	310.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.39e-06	kPa	320.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	7.76e-06	kPa	330.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.31e-05	kPa	340.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.36e-05	kPa	350.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.63e-04	kPa	360.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.91e-04	kPa	370.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	8.85e-04	kPa	380.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.90e-03	kPa	390.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.87e-03	kPa	400.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	7.52e-03	kPa	410.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.01	kPa	420.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.03	kPa	430.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.04	kPa	440.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.07	kPa	450.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.12	kPa	460.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.19	kPa	470.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.29	kPa	480.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.44	kPa	490.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.64	kPa	500.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.92	kPa	510.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
ΔfusS	[52.53; 52.53]	J/mol×K	[471.01; 471.01]
ΔfusS	52.53	J/mol×K	471.01	NIST
ΔfusS	52.53	J/mol×K	471.01	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[212.18; 551.01]	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			-1.13110e+02
Coefficient B			1.50480e+00
Coefficient C			-1.26268e-03
Coefficient D			4.22000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.18	J/mol×K	273.00	Calculated Property
Cp,gas	279.90	J/mol×K	353.78	Calculated Property
Cp,gas	337.00	J/mol×K	434.56	Calculated Property
Cp,gas	384.79	J/mol×K	515.33	Calculated Property
Cp,gas	424.62	J/mol×K	596.11	Calculated Property
Cp,gas	457.82	J/mol×K	676.89	Calculated Property
Cp,gas	485.72	J/mol×K	757.67	Calculated Property
Cp,gas	509.67	J/mol×K	838.44	Calculated Property
Cp,gas	530.98	J/mol×K	919.22	Calculated Property
Cp,gas	551.01	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014951; 0.0007087]	Pa×s	[470.53; 709.24]	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			-8.72337e+00
Coefficient B			1.04354e+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.			470.53
Temperature range, max.			709.24
η	0.0014951	Pa×s	470.53	Calculated Property
η	0.0013282	Pa×s	497.05	Calculated Property
η	0.0011942	Pa×s	523.57	Calculated Property
η	0.0010848	Pa×s	550.10	Calculated Property
η	0.0009942	Pa×s	576.62	Calculated Property
η	0.0009181	Pa×s	603.14	Calculated Property
η	0.0008536	Pa×s	629.67	Calculated Property
η	0.0007983	Pa×s	656.19	Calculated Property
η	0.0007504	Pa×s	682.72	Calculated Property
η	0.0007087	Pa×s	709.24	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.91; 212.29]	kPa	[533.15; 773.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			-5.59978e+01
Coefficient B			-3.74901e+03
Coefficient C			1.03308e+01
Coefficient D			-4.18271e-06
Coefficient E			0.00000e+00
Temperature range, min.			533.15
Temperature range, max.			773.15
Pvap	1.91	kPa	533.15	Calculated Property
Pvap	3.91	kPa	559.82	Calculated Property
Pvap	7.55	kPa	586.48	Calculated Property
Pvap	13.80	kPa	613.15	Calculated Property
Pvap	24.04	kPa	639.82	Calculated Property
Pvap	40.06	kPa	666.48	Calculated Property
Pvap	64.11	kPa	693.15	Calculated Property
Pvap	98.82	kPa	719.82	Calculated Property
Pvap	147.17	kPa	746.48	Calculated Property
Pvap	212.29	kPa	773.15	Calculated Property

Similar Compounds

Find more compounds similar to Triphenylene.

Mixtures

• Triphenylene + Water

Sources

• KDB Vapor Pressure Data
• 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
• New aspects of relationship between the enthalpies of fusion of aromatic compounds at the melting temperature and the enthalpies of solution in benzene at 298.15 K. Part II
• Solubility of Solid Polycyclic Aromatic Hydrocarbons in Pressurized Hot Water at Temperatures from 313 K to the Melting Point
• Vapor Pressures and Enthalpies of Sublimation of Ten Polycyclic Aromatic Hydrocarbons Determined via the Knudsen Effusion Method
• Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility 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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