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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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
ω	0.6328		Relay (1.0) Calculated Property
ΔfH°gas	256.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.46	kJ/mol	Joback Calculated Property
ΔvapH°	120.55	kJ/mol	Relay (1.0) Calculated Property
IE	7.66	eV	NIST
log10WS	[-7.97; -7.94]
log10WS	-7.94		Aq. Solubility Prediction
log10WS	-7.97		Rytting (2005)
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	758.65	K	Relay (1.0) Calculated Property
Tc	1040.91	K	Relay (1.0) Calculated Property
Tfus	[442.40; 452.82]	K
Tfus	452.82	K	Aq. Solubility Prediction
Tfus	442.40 ± 0.80	K	NIST
Vc	0.834	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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
Cp,gas	[262.66; 667.96]	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			-1.24000e+02
Coefficient B			1.79832e+00
Coefficient C			-1.54676e-03
Coefficient D			5.40400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	262.66	J/mol×K	273.00	Calculated Property
Cp,gas	342.54	J/mol×K	353.78	Calculated Property
Cp,gas	409.73	J/mol×K	434.56	Calculated Property
Cp,gas	465.92	J/mol×K	515.33	Calculated Property
Cp,gas	512.83	J/mol×K	596.11	Calculated Property
Cp,gas	552.17	J/mol×K	676.89	Calculated Property
Cp,gas	585.64	J/mol×K	757.67	Calculated Property
Cp,gas	614.96	J/mol×K	838.44	Calculated Property
Cp,gas	641.83	J/mol×K	919.22	Calculated Property
Cp,gas	667.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0041215; 0.0022501]	Pa×s	[447.61; 736.47]	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			-7.03467e+00
Coefficient B			6.90720e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			447.61
Temperature range, max.			736.47
η	0.0041215	Pa×s	447.61	Calculated Property
η	0.0037172	Pa×s	479.71	Calculated Property
η	0.0033962	Pa×s	511.80	Calculated Property
η	0.0031363	Pa×s	543.90	Calculated Property
η	0.0029220	Pa×s	575.99	Calculated Property
η	0.0027428	Pa×s	608.09	Calculated Property
η	0.0025910	Pa×s	640.18	Calculated Property
η	0.0024609	Pa×s	672.28	Calculated Property
η	0.0023483	Pa×s	704.37	Calculated Property
η	0.0022501	Pa×s	736.47	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.68]	kPa	[545.94; 633.36]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			3.66850e+01
Coefficient B			-1.98707e+04
Coefficient C			0.00000e+00
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

• Cheméo Relay (1.0)
• 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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