Chemical Properties of Pyrene, 1-methyl- (CAS 2381-21-7)

InChI

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

InChI Key

KBSPJIWZDWBDGM-UHFFFAOYSA-N

Formula

C17H12

SMILES

Cc1ccc2ccc3cccc4ccc1c2c34

Molecular Weight¹

216.28

CAS

2381-21-7

Other Names

• 1-Methylpyrene
• 3-Methylpyrene
• Pyrene, 3-methyl

• 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).
• 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
ΔfG°	489.97	kJ/mol	Joback Calculated Property
ΔfH°gas	335.66	kJ/mol	Joback Calculated Property
ΔfusH°	26.70	kJ/mol	Joback Calculated Property
ΔvapH°	92.30 ± 1.30	kJ/mol	NIST
log10WS	-6.78		Crippen 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	[368.09; 2220.00]
Inp	Outlier 2212.00		NIST
Inp	Outlier 2215.00		NIST
Inp	Outlier 2220.00		NIST
Inp	370.29		NIST
Inp	372.57		NIST
Inp	373.55		NIST
Inp	374.20		NIST
Inp	374.43		NIST
Inp	373.23		NIST
Inp	373.27		NIST
Inp	373.44		NIST
Inp	373.05		NIST
Inp	374.30		NIST
Inp	373.72		NIST
Inp	373.45		NIST
Inp	373.55		NIST
Inp	373.40		NIST
Inp	373.55		NIST
Inp	373.45		NIST
Inp	373.55		NIST
Inp	373.72		NIST
Inp	370.00		NIST
Inp	415.27		NIST
Inp	373.60		NIST
Inp	374.20		NIST
Inp	371.86		NIST
Inp	372.97		NIST
Inp	373.55		NIST
Inp	368.09		NIST
Inp	370.88		NIST
Inp	371.43		NIST
Inp	371.73		NIST
Inp	373.00		NIST
Inp	373.55		NIST
Inp	368.09		NIST
Inp	370.65		NIST
Inp	372.88		NIST
Inp	370.29		NIST
Inp	373.40		NIST
Inp	370.00		NIST
Inp	372.97		NIST
Inp	371.73		NIST
Inp	372.88		NIST
Inp	373.55		NIST
Inp	373.44		NIST
Inp	Outlier 2212.00		NIST
Tboil	679.22	K	Joback Calculated Property
Tc	930.34	K	Joback Calculated Property
Tfus	347.65 ± 2.00	K	NIST
Vc	0.675	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[435.75; 506.62]	J/mol×K	[679.22; 930.34]
Cp,gas	435.75	J/mol×K	679.22	Joback Calculated Property
Cp,gas	449.48	J/mol×K	721.07	Joback Calculated Property
Cp,gas	462.19	J/mol×K	762.93	Joback Calculated Property
Cp,gas	474.06	J/mol×K	804.78	Joback Calculated Property
Cp,gas	485.29	J/mol×K	846.63	Joback Calculated Property
Cp,gas	496.08	J/mol×K	888.49	Joback Calculated Property
Cp,gas	506.62	J/mol×K	930.34	Joback Calculated Property
η	[0.0013026; 0.0019946]	Pa×s	[449.71; 679.22]
η	0.0019946	Pa×s	449.71	Joback Calculated Property
η	0.0018069	Pa×s	487.96	Joback Calculated Property
η	0.0016605	Pa×s	526.21	Joback Calculated Property
η	0.0015435	Pa×s	564.47	Joback Calculated Property
η	0.0014482	Pa×s	602.72	Joback Calculated Property
η	0.0013691	Pa×s	640.97	Joback Calculated Property
η	0.0013026	Pa×s	679.22	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[505.92; 728.35]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.37781e+01
Coefficient B			-5.05699e+03
Coefficient C			-1.31066e+02
Temperature range, min.			505.92
Temperature range, max.			728.35
Pvap	1.33	kPa	505.92	Calculated Property
Pvap	3.07	kPa	530.63	Calculated Property
Pvap	6.42	kPa	555.35	Calculated Property
Pvap	12.37	kPa	580.06	Calculated Property
Pvap	22.26	kPa	604.78	Calculated Property
Pvap	37.80	kPa	629.49	Calculated Property
Pvap	61.04	kPa	654.21	Calculated Property
Pvap	94.41	kPa	678.92	Calculated Property
Pvap	140.62	kPa	703.64	Calculated Property
Pvap	202.65	kPa	728.35	Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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