Chemical Properties of Pyrene, 2-methyl- (CAS 3442-78-2)

InChI

InChI=1S/C17H12/c1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13/h2-10H,1H3

InChI Key

VIRFPLJXRDHVEI-UHFFFAOYSA-N

Formula

C17H12

SMILES

Cc1cc2ccc3cccc4ccc(c1)c2c34

Molecular Weight¹

216.28

CAS

3442-78-2

Other Names

• 2-Methylpyrene

• 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).
• 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	0.5494		Relay (1.0) Calculated Property
ΔfG°	489.97	kJ/mol	Joback Calculated Property
ΔfH°gas	226.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.70	kJ/mol	Joback Calculated Property
ΔvapH°	88.92	kJ/mol	Relay (1.0) Calculated Property
IE	7.41	eV	Relay (1.0) Calculated Property
log10WS	-6.53		Relay (1.0) Calculated Property
logPoct/wat	4.892		Crippen Calculated Property
McVol	172.550	ml/mol	McGowan Calculated Property
Pc	2726.86	kPa	Joback Calculated Property
Inp	[369.40; 374.20]
Inp	370.15		NIST
Inp	370.10		NIST
Inp	370.13		NIST
Inp	369.91		NIST
Inp	369.73		NIST
Inp	369.61		NIST
Inp	Outlier 373.30		NIST
Inp	369.40		NIST
Inp	370.15		NIST
Inp	369.90		NIST
Inp	369.44		NIST
Inp	369.44		NIST
Inp	370.15		NIST
Inp	370.18		NIST
Inp	370.00		NIST
Inp	370.20		NIST
Inp	Outlier 374.20		NIST
Inp	370.15		NIST
Inp	370.19		NIST
Inp	370.15		NIST
Inp	369.90		NIST
Inp	370.00		NIST
Inp	370.15		NIST
Tboil	682.21	K	Relay (1.0) Calculated Property
Tc	963.39	K	Relay (1.0) Calculated Property
Tfus	376.96	K	Relay (1.0) Calculated Property
Vc	0.674	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[209.78; 524.12]	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			-9.54400e+01
Coefficient B			1.42552e+00
Coefficient C			-1.24676e-03
Coefficient D			4.40800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	209.78	J/mol×K	273.00	Calculated Property
Cp,gas	272.35	J/mol×K	353.78	Calculated Property
Cp,gas	324.76	J/mol×K	434.56	Calculated Property
Cp,gas	368.40	J/mol×K	515.33	Calculated Property
Cp,gas	404.67	J/mol×K	596.11	Calculated Property
Cp,gas	434.95	J/mol×K	676.89	Calculated Property
Cp,gas	460.64	J/mol×K	757.67	Calculated Property
Cp,gas	483.14	J/mol×K	838.44	Calculated Property
Cp,gas	503.83	J/mol×K	919.22	Calculated Property
Cp,gas	524.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019946; 0.0013498]	Pa×s	[449.71; 651.43]	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			-7.47841e+00
Coefficient B			5.67140e+02
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.			449.71
Temperature range, max.			651.43
η	0.0019946	Pa×s	449.71	Calculated Property
η	0.0018787	Pa×s	472.12	Calculated Property
η	0.0017792	Pa×s	494.54	Calculated Property
η	0.0016929	Pa×s	516.95	Calculated Property
η	0.0016174	Pa×s	539.36	Calculated Property
η	0.0015510	Pa×s	561.78	Calculated Property
η	0.0014921	Pa×s	584.19	Calculated Property
η	0.0014395	Pa×s	606.60	Calculated Property
η	0.0013923	Pa×s	629.02	Calculated Property
η	0.0013498	Pa×s	651.43	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[505.92; 723.87]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39519e+01
Coefficient B			-5.12214e+03
Coefficient C			-1.31066e+02
Temperature range, min.			505.92
Temperature range, max.			723.87
Pvap	1.33	kPa	505.92	Calculated Property
Pvap	3.06	kPa	530.14	Calculated Property
Pvap	6.37	kPa	554.35	Calculated Property
Pvap	12.26	kPa	578.57	Calculated Property
Pvap	22.05	kPa	602.79	Calculated Property
Pvap	37.48	kPa	627.00	Calculated Property
Pvap	60.62	kPa	651.22	Calculated Property
Pvap	93.94	kPa	675.44	Calculated Property
Pvap	140.25	kPa	699.65	Calculated Property
Pvap	202.64	kPa	723.87	Calculated Property

Similar Compounds

Find more compounds similar to Pyrene, 2-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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