Chemical Properties of 1-Methylbenzo(a)pyrene (CAS 40568-90-9)

InChI

InChI=1S/C21H14/c1-13-6-7-14-8-9-16-12-15-4-2-3-5-18(15)19-11-10-17(13)20(14)21(16)19/h2-12H,1H3

InChI Key

WMAYPBMLSQKCHA-UHFFFAOYSA-N

Formula

C21H14

SMILES

Cc1ccc2ccc3cc4ccccc4c4ccc1c2c34

Molecular Weight¹

266.34

CAS

40568-90-9

• 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[256.18; 636.66]	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			-1.16220e+02
Coefficient B			1.74232e+00
Coefficient C			-1.53404e-03
Coefficient D			5.44600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	256.18	J/mol×K	273.00	Calculated Property
Cp,gas	332.29	J/mol×K	353.78	Calculated Property
Cp,gas	395.92	J/mol×K	434.56	Calculated Property
Cp,gas	448.79	J/mol×K	515.33	Calculated Property
Cp,gas	492.64	J/mol×K	596.11	Calculated Property
Cp,gas	529.17	J/mol×K	676.89	Calculated Property
Cp,gas	560.12	J/mol×K	757.67	Calculated Property
Cp,gas	587.20	J/mol×K	838.44	Calculated Property
Cp,gas	612.14	J/mol×K	919.22	Calculated Property
Cp,gas	636.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0031877; 0.0023735]	Pa×s	[540.01; 737.43]	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			-6.85022e+00
Coefficient B			5.94960e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			540.01
Temperature range, max.			737.43
η	0.0031877	Pa×s	540.01	Calculated Property
η	0.0030535	Pa×s	561.95	Calculated Property
η	0.0029344	Pa×s	583.88	Calculated Property
η	0.0028281	Pa×s	605.82	Calculated Property
η	0.0027327	Pa×s	627.75	Calculated Property
η	0.0026467	Pa×s	649.69	Calculated Property
η	0.0025687	Pa×s	671.62	Calculated Property
η	0.0024977	Pa×s	693.56	Calculated Property
η	0.0024329	Pa×s	715.49	Calculated Property
η	0.0023735	Pa×s	737.43	Calculated Property

Similar Compounds

Find more compounds similar to 1-Methylbenzo(a)pyrene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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