Chemical Properties of Triphenylene, 1-methyl- (CAS 2871-91-2)

InChI

InChI=1S/C19H14/c1-13-7-6-12-18-16-9-3-2-8-14(16)15-10-4-5-11-17(15)19(13)18/h2-12H,1H3

InChI Key

DUFXBFANDZVWSR-UHFFFAOYSA-N

Formula

C19H14

SMILES

Cc1cccc2c3ccccc3c3ccccc3c12

Molecular Weight¹

242.31

CAS

2871-91-2

• 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_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	0.5379		Relay (1.0) Calculated Property
ΔfG°	512.57	kJ/mol	Joback Calculated Property
ΔfH°gas	259.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.90	kJ/mol	Joback Calculated Property
ΔvapH°	110.02	kJ/mol	Relay (1.0) Calculated Property
IE	7.68	eV	Relay (1.0) Calculated Property
log10WS	-7.02		Relay (1.0) Calculated Property
logPoct/wat	5.455		Crippen Calculated Property
McVol	196.430	ml/mol	McGowan Calculated Property
Pc	2448.32	kPa	Joback Calculated Property
Inp	[415.45; 416.32]
Inp	416.32		NIST
Inp	415.45		NIST
Inp	416.32		NIST
Inp	416.32		NIST
Inp	415.45		NIST
Tboil	713.28	K	Relay (1.0) Calculated Property
Tc	999.96	K	Relay (1.0) Calculated Property
Tfus	379.43	K	Relay (1.0) Calculated Property
Vc	0.742	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[235.94; 599.56]	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			-9.97200e+01
Coefficient B			1.54032e+00
Coefficient C			-1.25004e-03
Coefficient D			4.09000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	235.94	J/mol×K	273.00	Calculated Property
Cp,gas	306.87	J/mol×K	353.78	Calculated Property
Cp,gas	367.14	J/mol×K	434.56	Calculated Property
Cp,gas	418.06	J/mol×K	515.33	Calculated Property
Cp,gas	460.92	J/mol×K	596.11	Calculated Property
Cp,gas	497.01	J/mol×K	676.89	Calculated Property
Cp,gas	527.63	J/mol×K	757.67	Calculated Property
Cp,gas	554.06	J/mol×K	838.44	Calculated Property
Cp,gas	577.61	J/mol×K	919.22	Calculated Property
Cp,gas	599.56	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016009; 0.0007445]	Pa×s	[465.97; 693.76]	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			-8.76874e+00
Coefficient B			1.08644e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			465.97
Temperature range, max.			693.76
η	0.0016009	Pa×s	465.97	Calculated Property
η	0.0014197	Pa×s	491.28	Calculated Property
η	0.0012739	Pa×s	516.59	Calculated Property
η	0.0011548	Pa×s	541.90	Calculated Property
η	0.0010559	Pa×s	567.21	Calculated Property
η	0.0009730	Pa×s	592.52	Calculated Property
η	0.0009026	Pa×s	617.83	Calculated Property
η	0.0008422	Pa×s	643.14	Calculated Property
η	0.0007900	Pa×s	668.45	Calculated Property
η	0.0007445	Pa×s	693.76	Calculated Property

Similar Compounds

Find more compounds similar to Triphenylene, 1-methyl-.

Sources

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

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