Chemical Properties of Pyrene, 4-methyl- (CAS 3353-12-6)

InChI

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

InChI Key

IXAFAYIIDHDJHN-UHFFFAOYSA-N

Formula

C17H12

SMILES

Cc1cc2cccc3ccc4cccc1c4c32

Molecular Weight¹

216.28

CAS

3353-12-6

Other Names

• 4-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).
• 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	0.5488		Relay (1.0) Calculated Property
ΔfG°	489.97	kJ/mol	Joback Calculated Property
ΔfH°gas	238.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.70	kJ/mol	Joback Calculated Property
ΔvapH°	93.31	kJ/mol	Relay (1.0) Calculated Property
IE	7.34	eV	Relay (1.0) Calculated Property
log10WS	-6.40		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	[368.75; 373.41]
Inp	369.54		NIST
Inp	Outlier 373.41		NIST
Inp	369.26		NIST
Inp	369.82		NIST
Inp	370.00		NIST
Inp	369.40		NIST
Inp	369.54		NIST
Inp	368.75		NIST
Inp	368.75		NIST
Inp	369.05		NIST
Inp	369.54		NIST
Inp	369.50		NIST
Inp	369.54		NIST
Inp	369.54		NIST
Inp	368.75		NIST
Inp	369.54		NIST
Inp	369.40		NIST
Tboil	678.90	K	Relay (1.0) Calculated Property
Tc	971.44	K	Relay (1.0) Calculated Property
Tfus	416.00 ± 3.00	K	NIST
Vc	0.676	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	[0.0022093; 0.0013498]	Pa×s	[416.00; 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.			416.00
Temperature range, max.			651.43
η	0.0022093	Pa×s	416.00	Calculated Property
η	0.0020381	Pa×s	442.16	Calculated Property
η	0.0018972	Pa×s	468.32	Calculated Property
η	0.0017794	Pa×s	494.48	Calculated Property
η	0.0016798	Pa×s	520.64	Calculated Property
η	0.0015945	Pa×s	546.79	Calculated Property
η	0.0015207	Pa×s	572.95	Calculated Property
η	0.0014564	Pa×s	599.11	Calculated Property
η	0.0013999	Pa×s	625.27	Calculated Property
η	0.0013498	Pa×s	651.43	Calculated Property

Similar Compounds

Find more compounds similar to Pyrene, 4-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.