Chemical Properties of Benz[a]anthracene, 3-methyl- (CAS 2498-75-1)

InChI

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

InChI Key

VYZKVUIQCRWXJH-UHFFFAOYSA-N

Formula

C19H14

SMILES

Cc1ccc2c(ccc3cc4ccccc4cc32)c1

Molecular Weight¹

242.31

CAS

2498-75-1

Other Names

• 3'-Methyl-1,2-benzanthracene
• 3-Methylbenz[a]anthracene

• 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	0.5570		Relay (1.0) Calculated Property
ΔfG°	512.57	kJ/mol	Joback Calculated Property
ΔfH°gas	252.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.90	kJ/mol	Joback Calculated Property
ΔvapH°	106.93	kJ/mol	Relay (1.0) Calculated Property
IE	[7.29; 7.43]	eV
IE	7.43	eV	NIST
IE	7.29 ± 0.03	eV	NIST
log10WS	-7.66		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	[416.17; 419.50]
Inp	416.63		NIST
Inp	416.17		NIST
Inp	416.17		NIST
Inp	416.50		NIST
Inp	Outlier 419.50		NIST
Inp	416.63		NIST
Inp	416.63		NIST
Inp	416.17		NIST
Tboil	732.69	K	Relay (1.0) Calculated Property
Tc	997.31	K	Relay (1.0) Calculated Property
Tfus	429.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.747	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	[0.0019497; 0.0007445]	Pa×s	[429.65; 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.			429.65
Temperature range, max.			693.76
η	0.0019497	Pa×s	429.65	Calculated Property
η	0.0016587	Pa×s	459.00	Calculated Property
η	0.0014387	Pa×s	488.34	Calculated Property
η	0.0012683	Pa×s	517.69	Calculated Property
η	0.0011332	Pa×s	547.03	Calculated Property
η	0.0010242	Pa×s	576.38	Calculated Property
η	0.0009349	Pa×s	605.73	Calculated Property
η	0.0008605	Pa×s	635.07	Calculated Property
η	0.0007979	Pa×s	664.42	Calculated Property
η	0.0007445	Pa×s	693.76	Calculated Property

Similar Compounds

Find more compounds similar to Benz[a]anthracene, 3-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

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.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.