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

• 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	0.5486		Relay (1.0) Calculated Property
ΔfG°	489.97	kJ/mol	Joback Calculated Property
ΔfH°gas	233.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.70	kJ/mol	Joback Calculated Property
ΔvapH°	92.30 ± 1.30	kJ/mol	NIST
IE	7.32	eV	Relay (1.0) Calculated Property
log10WS	-6.26		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	[368.09; 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	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	370.29		NIST
Inp	Outlier 2212.00		NIST
Tboil	682.09	K	Relay (1.0) Calculated Property
Tc	969.77	K	Relay (1.0) Calculated Property
Tfus	347.65 ± 2.00	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	[0.0028884; 0.0013498]	Pa×s	[347.65; 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.			347.65
Temperature range, max.			651.43
η	0.0028884	Pa×s	347.65	Calculated Property
η	0.0025001	Pa×s	381.40	Calculated Property
η	0.0022154	Pa×s	415.16	Calculated Property
η	0.0019991	Pa×s	448.91	Calculated Property
η	0.0018301	Pa×s	482.66	Calculated Property
η	0.0016948	Pa×s	516.42	Calculated Property
η	0.0015844	Pa×s	550.17	Calculated Property
η	0.0014927	Pa×s	583.92	Calculated Property
η	0.0014156	Pa×s	617.68	Calculated Property
η	0.0013498	Pa×s	651.43	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[505.92; 728.35]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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

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

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.