Chemical Properties of 3-Methylcholanthrene

InChI

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

InChI Key

HVVINGXJHBOTJQ-UHFFFAOYSA-N

Formula

C21H16

SMILES

Cc1ccc2c(ccc3c4c5c(cccc5cc32)CC4)c1

Molecular Weight¹

268.36

• 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).
• 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).
• 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

Cheméo can also estimate Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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	[0.0031708; 0.0022501]	Pa×s	[539.25; 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.			539.25
Temperature range, max.			736.47
η	0.0031708	Pa×s	539.25	Calculated Property
η	0.0030161	Pa×s	561.16	Calculated Property
η	0.0028797	Pa×s	583.08	Calculated Property
η	0.0027588	Pa×s	604.99	Calculated Property
η	0.0026509	Pa×s	626.90	Calculated Property
η	0.0025540	Pa×s	648.81	Calculated Property
η	0.0024667	Pa×s	670.73	Calculated Property
η	0.0023876	Pa×s	692.64	Calculated Property
η	0.0023157	Pa×s	714.55	Calculated Property
η	0.0022501	Pa×s	736.47	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methylcholanthrene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Estimated Solubility Method
• McGowan Method

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