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

• 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).
• 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
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. Sol...
log10WS	-6.73		Estimat...
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 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	464.00	K	KDB
Tfus	471.40	K	Aq. Sol...
Tfus	473.60 ± 0.40	K	NIST
Tfus	474.00 ± 3.00	K	NIST
Tfus	468.00 ± 3.00	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,gas	[468.00; 543.24]	J/mol×K	[704.82; 968.39]
T(K) Ideal gas heat capacity (J/mol×K) 480 500 520 540 700 800 900
Cp,gas	468.00	J/mol×K	704.82	Joback Calculated Property
Cp,gas	482.86	J/mol×K	748.75	Joback Calculated Property
Cp,gas	496.51	J/mol×K	792.68	Joback Calculated Property
Cp,gas	509.15	J/mol×K	836.61	Joback Calculated Property
Cp,gas	521.02	J/mol×K	880.54	Joback Calculated Property
Cp,gas	532.31	J/mol×K	924.47	Joback Calculated Property
Cp,gas	543.24	J/mol×K	968.39	Joback Calculated Property
Cp,solid	259.20	J/mol×K	298.15	NIST
η	[0.0007153; 0.0017235]	Pa×s	[442.18; 704.82]
T(K) Dynamic viscosity (Pa×s) 8.00e-4 1.00e-3 1.20e-3 1.40e-3 1.60e-3 1.80e-3 500 600 700
η	0.0017235	Pa×s	442.18	Joback Calculated Property
η	0.0013935	Pa×s	485.95	Joback Calculated Property
η	0.0011669	Pa×s	529.73	Joback Calculated Property
η	0.0010040	Pa×s	573.50	Joback Calculated Property
η	0.0008825	Pa×s	617.27	Joback Calculated Property
η	0.0007890	Pa×s	661.05	Joback Calculated Property
η	0.0007153	Pa×s	704.82	Joback Calculated Property
ΔfusH	[23.00; 24.74]	kJ/mol	[471.00; 471.20]
T(K) Enthalpy of fusion at a given temperature (kJ/mol) 23 23.5 24 24.5 471.00000000000006 471.1 471.20000000000005
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	24.19	kJ/mol	471.06	NIST
ΔfusH	23.00	kJ/mol	471.20	NIST
ΔsubH	[107.10; 118.00]	kJ/mol	[293.00; 425.00]
T(K) Enthalpy of sublimation at a given temperature (kJ/mol) 108 110 112 114 116 118 300 350 400
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	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]
T(K) Sublimation pressure (kPa) 0 5.00e-5 1.00e-4 1.50e-4 2.00e-4 2.50e-4 3.00e-4 3.50e-4 4.00e-4 370 380 390
Psub	1.70e-05	kPa	368.40	Vapor P...
Psub	4.48e-05	kPa	377.40	Vapor P...
Psub	4.51e-05	kPa	377.70	Vapor P...
Psub	4.64e-05	kPa	378.00	Vapor P...
Psub	1.16e-04	kPa	386.70	Vapor P...
Psub	1.78e-04	kPa	390.70	Vapor P...
Psub	2.64e-04	kPa	394.90	Vapor P...
Psub	2.58e-04	kPa	395.00	Vapor P...
Psub	3.75e-04	kPa	399.10	Vapor P...
Pvap	[1.30e-07; 0.92]	kPa	[298.15; 510.00]
T(K) Vapor pressure (kPa) 0 0.2 0.4 0.6 0.8 1 300 400 500
Pvap	1.30e-07	kPa	298.15	Hypothe...
Pvap	1.69e-07	kPa	300.00	Hypothe...
Pvap	6.70e-07	kPa	310.00	Hypothe...
Pvap	2.39e-06	kPa	320.00	Hypothe...
Pvap	7.76e-06	kPa	330.00	Hypothe...
Pvap	2.31e-05	kPa	340.00	Hypothe...
Pvap	6.36e-05	kPa	350.00	Hypothe...
Pvap	1.63e-04	kPa	360.00	Hypothe...
Pvap	3.91e-04	kPa	370.00	Hypothe...
Pvap	8.85e-04	kPa	380.00	Hypothe...
Pvap	1.90e-03	kPa	390.00	Hypothe...
Pvap	3.87e-03	kPa	400.00	Hypothe...
Pvap	7.52e-03	kPa	410.00	Hypothe...
Pvap	0.01	kPa	420.00	Hypothe...
Pvap	0.03	kPa	430.00	Hypothe...
Pvap	0.04	kPa	440.00	Hypothe...
Pvap	0.07	kPa	450.00	Hypothe...
Pvap	0.12	kPa	460.00	Hypothe...
Pvap	0.19	kPa	470.00	Hypothe...
Pvap	0.29	kPa	480.00	Hypothe...
Pvap	0.44	kPa	490.00	Hypothe...
Pvap	0.64	kPa	500.00	Hypothe...
Pvap	0.92	kPa	510.00	Hypothe...
ΔfusS	52.53	J/mol×K	471.01	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.91; 212.29]	kPa	[533.15; 773.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			-5.59978e+01
Coefficient B			-3.74901e+03
Coefficient C			1.03308e+01
Coefficient D			-4.18271e-06
Temperature range, min.			533.15
Temperature range, max.			773.15
T(K) Vapor pressure (kPa) 0 50 100 150 200 600 700
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
• Crippen Method
• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.