Chemical Properties of 3-Methylcholanthrene (CAS 56-49-5)

InChI

InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3

InChI Key

PPQNQXQZIWHJRB-UHFFFAOYSA-N

Formula

C21H16

SMILES

Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3

Molecular Weight¹

268.35

CAS

56-49-5

Other Names

• 1,2-Dihydro-3-methylbenz[j]aceanthrylene
• 20-MC
• 20-Methylcholanthrene
• 3-MC
• 3-MCA
• 3-Methylcholanthrene-(20)
• 56-49-5
• Benz[j]aceanthrylene, 1,2-dihydro-3-methyl-
• Cholanthrene, 20(3)-methyl
• Cholanthrene, 3-methyl-
• MC
• MCA
• Methylcholanthrene
• NSC 21970
• Rcra waste number U157

• 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_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_boilr : Boiling point at reduced pressure (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°	590.71	kJ/mol	Joback Calculated Property
ΔfH°gas	374.92	kJ/mol	Joback Calculated Property
ΔfusH°	32.46	kJ/mol	Joback Calculated Property
ΔvapH°	72.90	kJ/mol	Joback Calculated Property
IE	7.66	eV	NIST
log10WS	[-7.97; -7.94]
log10WS	-7.94		Aq. Sol...
log10WS	-7.97		Rytting...
logPoct/wat	5.553		Crippen Calculated Property
McVol	213.750	ml/mol	McGowan Calculated Property
Pc	2256.81	kPa	Joback Calculated Property
Inp	[457.90; 2959.00]
Inp	2959.00		NIST
Inp	2959.00		NIST
Inp	2911.00		NIST
Inp	2900.00		NIST
Inp	2906.00		NIST
Inp	2906.00		NIST
Inp	2877.00		NIST
Inp	2906.00		NIST
Inp	2959.00		NIST
Inp	468.90		NIST
Inp	467.70		NIST
Inp	457.90		NIST
Inp	468.88		NIST
Inp	468.69		NIST
Inp	462.09		NIST
Inp	468.44		NIST
Inp	469.00		NIST
Inp	467.02		NIST
Inp	471.16		NIST
Inp	468.44		NIST
Inp	471.16		NIST
Inp	2959.00		NIST
Inp	468.88		NIST
Inp	2906.00		NIST
Tboil	795.54	K	Joback Calculated Property
Tc	1051.83	K	Joback Calculated Property
Tfus	[442.40; 452.82]	K
Tfus	452.82	K	Aq. Sol...
Tfus	442.40 ± 0.80	K	NIST
Vc	0.836	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[599.80; 685.13]	J/mol×K	[795.54; 1051.83]
Cp,gas	599.80	J/mol×K	795.54	Joback Calculated Property
Cp,gas	614.89	J/mol×K	838.25	Joback Calculated Property
Cp,gas	629.30	J/mol×K	880.97	Joback Calculated Property
Cp,gas	643.27	J/mol×K	923.68	Joback Calculated Property
Cp,gas	657.07	J/mol×K	966.40	Joback Calculated Property
Cp,gas	670.94	J/mol×K	1009.11	Joback Calculated Property
Cp,gas	685.13	J/mol×K	1051.83	Joback Calculated Property
η	[0.0020987; 0.0031708]	Pa×s	[539.25; 795.54]
η	0.0031708	Pa×s	539.25	Joback Calculated Property
η	0.0028862	Pa×s	581.97	Joback Calculated Property
η	0.0026613	Pa×s	624.68	Joback Calculated Property
η	0.0024794	Pa×s	667.39	Joback Calculated Property
η	0.0023298	Pa×s	710.11	Joback Calculated Property
η	0.0022047	Pa×s	752.83	Joback Calculated Property
η	0.0020987	Pa×s	795.54	Joback Calculated Property
ΔsubH	[127.20; 127.20]	kJ/mol	[401.00; 413.00]
ΔsubH	127.20	kJ/mol	401.00	NIST
ΔsubH	127.20 ± 2.40	kJ/mol	413.00	NIST
ΔvapH	93.80	kJ/mol	398.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.68]	kPa	[545.94; 633.36]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			3.66850e+01
Coefficient B			-1.98707e+04
Temperature range, min.			545.94
Temperature range, max.			633.36
Pvap	1.33	kPa	545.94	Calculated Property
Pvap	2.52	kPa	555.65	Calculated Property
Pvap	4.66	kPa	565.37	Calculated Property
Pvap	8.43	kPa	575.08	Calculated Property
Pvap	14.97	kPa	584.79	Calculated Property
Pvap	26.08	kPa	594.51	Calculated Property
Pvap	44.64	kPa	604.22	Calculated Property
Pvap	75.10	kPa	613.93	Calculated Property
Pvap	124.33	kPa	623.65	Calculated Property
Pvap	202.68	kPa	633.36	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methylcholanthrene.

Sources

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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