Chemical Properties of Benzo[l]cyclopenta[cd]pyrene (CAS 113779-16-1)

InChI

InChI=1S/C22H12/c1-2-6-17-16(5-1)18-7-3-4-14-12-15-9-8-13-10-11-19(17)22(20(13)15)21(14)18/h1-12H

InChI Key

MEWBBKSDPHWBAG-UHFFFAOYSA-N

Formula

C22H12

SMILES

C1=Cc2cc3cccc4c5ccccc5c5ccc1c2c5c34

Molecular Weight¹

276.33

CAS

113779-16-1

• 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_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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[252.66; 625.21]	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			-1.46110e+02
Coefficient B			1.90880e+00
Coefficient C			-1.83068e-03
Coefficient D			6.93200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	252.66	J/mol×K	273.00	Calculated Property
Cp,gas	330.75	J/mol×K	353.78	Calculated Property
Cp,gas	394.55	J/mol×K	434.56	Calculated Property
Cp,gas	446.26	J/mol×K	515.33	Calculated Property
Cp,gas	488.06	J/mol×K	596.11	Calculated Property
Cp,gas	522.14	J/mol×K	676.89	Calculated Property
Cp,gas	550.71	J/mol×K	757.67	Calculated Property
Cp,gas	575.95	J/mol×K	838.44	Calculated Property
Cp,gas	600.05	J/mol×K	919.22	Calculated Property
Cp,gas	625.21	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0083814; 0.0081872]	Pa×s	[590.26; 764.94]	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			-4.88438e+00
Coefficient B			6.05800e+01
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.			590.26
Temperature range, max.			764.94
η	0.0083814	Pa×s	590.26	Calculated Property
η	0.0083540	Pa×s	609.67	Calculated Property
η	0.0083285	Pa×s	629.08	Calculated Property
η	0.0083045	Pa×s	648.49	Calculated Property
η	0.0082820	Pa×s	667.90	Calculated Property
η	0.0082608	Pa×s	687.30	Calculated Property
η	0.0082408	Pa×s	706.71	Calculated Property
η	0.0082220	Pa×s	726.12	Calculated Property
η	0.0082041	Pa×s	745.53	Calculated Property
η	0.0081872	Pa×s	764.94	Calculated Property

Similar Compounds

Find more compounds similar to Benzo[l]cyclopenta[cd]pyrene.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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