Chemical Properties of Chrysene, 1-methyl- (CAS 3351-28-8)

InChI

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

InChI Key

LQKGSLMFGWWLIU-UHFFFAOYSA-N

Formula

C19H14

SMILES

Cc1cccc2c1ccc1c3ccccc3ccc21

Molecular Weight¹

242.31

CAS

3351-28-8

Other Names

• 1-Methylchrysene

• 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	0.5484		Relay (1.0) Calculated Property
ΔfG°	512.57	kJ/mol	Joback Calculated Property
ΔfH°gas	244.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.90	kJ/mol	Joback Calculated Property
ΔvapH°	111.14	kJ/mol	Relay (1.0) Calculated Property
IE	7.46 ± 0.03	eV	NIST
log10WS	-7.23		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	[420.20; 422.99]
Inp	422.00		NIST
Inp	422.00		NIST
Inp	422.99		NIST
Inp	422.87		NIST
Inp	421.30		NIST
Inp	422.97		NIST
Inp	Outlier 420.20		NIST
Inp	422.87		NIST
Tboil	726.52	K	Relay (1.0) Calculated Property
Tc	999.26	K	Relay (1.0) Calculated Property
Tfus	529.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.748	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	[0.0012096; 0.0007445]	Pa×s	[529.65; 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
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			529.65
Temperature range, max.			693.76
η	0.0012096	Pa×s	529.65	Calculated Property
η	0.0011297	Pa×s	547.88	Calculated Property
η	0.0010598	Pa×s	566.12	Calculated Property
η	0.0009982	Pa×s	584.35	Calculated Property
η	0.0009436	Pa×s	602.59	Calculated Property
η	0.0008950	Pa×s	620.82	Calculated Property
η	0.0008514	Pa×s	639.06	Calculated Property
η	0.0008121	Pa×s	657.29	Calculated Property
η	0.0007767	Pa×s	675.53	Calculated Property
η	0.0007445	Pa×s	693.76	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[551.12; 785.50]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40352e+01
Coefficient B			-5.59509e+03
Coefficient C			-1.44132e+02
Temperature range, min.			551.12
Temperature range, max.			785.50
Pvap	1.33	kPa	551.12	Calculated Property
Pvap	3.05	kPa	577.16	Calculated Property
Pvap	6.34	kPa	603.20	Calculated Property
Pvap	12.20	kPa	629.25	Calculated Property
Pvap	21.96	kPa	655.29	Calculated Property
Pvap	37.33	kPa	681.33	Calculated Property
Pvap	60.43	kPa	707.37	Calculated Property
Pvap	93.73	kPa	733.42	Calculated Property
Pvap	140.09	kPa	759.46	Calculated Property
Pvap	202.65	kPa	785.50	Calculated Property

Similar Compounds

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

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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