Chemical Properties of Benz[a]anthracene, 12-methyl- (CAS 2422-79-9)

InChI

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

InChI Key

ACYOLKMEHHTLAB-UHFFFAOYSA-N

Formula

C19H14

SMILES

Cc1c2ccccc2cc2ccc3ccccc3c12

Molecular Weight¹

242.31

CAS

2422-79-9

Other Names

• 12-Methylbenz[a]anthracene
• 9-Methyl-1,2-benzanthracene

• 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	0.5447		Relay (1.0) Calculated Property
ΔfG°	512.57	kJ/mol	Joback Calculated Property
ΔfH°gas	286.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.90	kJ/mol	Joback Calculated Property
ΔvapH°	109.36	kJ/mol	Relay (1.0) Calculated Property
IE	[7.27; 7.27]	eV
IE	7.27 ± 0.03	eV	NIST
IE	7.27 ± 0.03	eV	NIST
log10WS	-7.11		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	[419.39; 2631.00]
Inp	421.24		NIST
Inp	2631.00		NIST
Inp	2631.00		NIST
Inp	2631.00		NIST
Inp	2631.00		NIST
Inp	421.24		NIST
Inp	419.66		NIST
Inp	419.39		NIST
Inp	419.39		NIST
Inp	419.39		NIST
Tboil	715.10	K	Relay (1.0) Calculated Property
Tc	1003.54	K	Relay (1.0) Calculated Property
Tfus	411.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.740	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	[0.0021847; 0.0007445]	Pa×s	[411.15; 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.			411.15
Temperature range, max.			693.76
η	0.0021847	Pa×s	411.15	Calculated Property
η	0.0018112	Pa×s	442.55	Calculated Property
η	0.0015393	Pa×s	473.95	Calculated Property
η	0.0013349	Pa×s	505.35	Calculated Property
η	0.0011772	Pa×s	536.76	Calculated Property
η	0.0010526	Pa×s	568.16	Calculated Property
η	0.0009523	Pa×s	599.56	Calculated Property
η	0.0008701	Pa×s	630.96	Calculated Property
η	0.0008019	Pa×s	662.36	Calculated Property
η	0.0007445	Pa×s	693.76	Calculated Property

Similar Compounds

Find more compounds similar to Benz[a]anthracene, 12-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

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