Chemical Properties of 4H-CYCLOPENTA[DEF]PHENANTHRENE

InChI

InChI=1S/C15H10/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-8H,9H2

InChI Key

RKZDZWJDQTZDLD-UHFFFAOYSA-N

Formula

C15H10

SMILES

c1cc2c3c(c1)ccc1cccc(c13)C2

Molecular Weight¹

190.25

Other Names

• 4,5-methylenephenanthrene
• 4,5-phenanthrylenemethane
• 4H-Cyclopenta[def]phenathrene
• 4H-Cyclopenta[drf]phenanthrene
• Cyclopenta[def]phenanthrene
• Methylenephenanthrene
• NSC 88888
• Phenanthrene, 4,5-methylene-
• benzo[def]fluorene
• methane, 4,5-phenanthrylene-

• 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).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor 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

Property	Value	Unit	Source
ΔfH°gas	259.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.78	kJ/mol	Joback Calculated Property
ΔvapH°	83.40 ± 0.70	kJ/mol	NIST
IE	7.63	eV	Relay (1.0) Calculated Property
log10WS	-6.05		Relay (1.0) Calculated Property
logPoct/wat	3.897		Crippen Calculated Property
McVol	148.670	ml/mol	McGowan Calculated Property
Pc	3195.54	kPa	Joback Calculated Property
Inp	[318.60; 1936.00]
Inp	1876.18		NIST
Inp	1864.28		NIST
Inp	1875.00		NIST
Inp	1879.00		NIST
Inp	1888.00		NIST
Inp	1887.00		NIST
Inp	1936.00		NIST
Inp	318.60		NIST
Inp	318.60		NIST
Inp	322.08		NIST
Inp	322.30		NIST
Inp	322.64		NIST
Inp	321.96		NIST
Inp	322.52		NIST
Inp	322.42		NIST
Inp	322.02		NIST
Inp	322.50		NIST
Inp	321.96		NIST
Inp	322.15		NIST
Inp	321.77		NIST
Inp	322.08		NIST
Inp	322.18		NIST
Inp	325.73		NIST
Inp	321.96		NIST
Inp	322.08		NIST
Inp	322.18		NIST
Inp	325.73		NIST
Inp	319.10		NIST
Inp	319.50		NIST
Inp	322.10		NIST
Inp	322.30		NIST
Inp	322.30		NIST
Inp	319.53		NIST
Inp	320.05		NIST
Inp	321.05		NIST
Inp	322.08		NIST
Inp	322.82		NIST
Inp	322.08		NIST
Inp	322.08		NIST
Inp	319.42		NIST
Inp	1879.00		NIST
Inp	1888.00		NIST
Inp	1887.00		NIST
Tboil	646.40	K	Relay (1.0) Calculated Property
Tc	918.80	K	Relay (1.0) Calculated Property
Tfus	388.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.599	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[2.63e-05; 5.41]	kPa	[298.15; 510.00]
Pvap	2.63e-05	kPa	298.15	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.24e-05	kPa	300.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	9.50e-05	kPa	310.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.57e-04	kPa	320.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.44e-04	kPa	330.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.51e-03	kPa	340.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.34e-03	kPa	350.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.96e-03	kPa	360.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.01	kPa	370.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.03	kPa	380.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.05	kPa	390.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.08	kPa	400.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.14	kPa	410.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.22	kPa	420.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.35	kPa	430.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.53	kPa	440.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.79	kPa	450.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.15	kPa	460.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.62	kPa	470.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.26	kPa	480.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.07	kPa	490.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	4.11	kPa	500.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	5.41	kPa	510.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[176.16; 453.50]	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			-1.10580e+02
Coefficient B			1.36060e+00
Coefficient C			-1.26412e-03
Coefficient D			4.67600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.16	J/mol×K	273.00	Calculated Property
Cp,gas	233.26	J/mol×K	353.78	Calculated Property
Cp,gas	280.33	J/mol×K	434.56	Calculated Property
Cp,gas	318.87	J/mol×K	515.33	Calculated Property
Cp,gas	350.34	J/mol×K	596.11	Calculated Property
Cp,gas	376.22	J/mol×K	676.89	Calculated Property
Cp,gas	398.00	J/mol×K	757.67	Calculated Property
Cp,gas	417.16	J/mol×K	838.44	Calculated Property
Cp,gas	435.16	J/mol×K	919.22	Calculated Property
Cp,gas	453.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022639; 0.0016847]	Pa×s	[388.15; 613.25]	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			-6.89569e+00
Coefficient B			3.12470e+02
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.			388.15
Temperature range, max.			613.25
η	0.0022639	Pa×s	388.15	Calculated Property
η	0.0021562	Pa×s	413.16	Calculated Property
η	0.0020651	Pa×s	438.17	Calculated Property
η	0.0019871	Pa×s	463.18	Calculated Property
η	0.0019196	Pa×s	488.19	Calculated Property
η	0.0018607	Pa×s	513.20	Calculated Property
η	0.0018087	Pa×s	538.21	Calculated Property
η	0.0017627	Pa×s	563.23	Calculated Property
η	0.0017216	Pa×s	588.24	Calculated Property
η	0.0016847	Pa×s	613.25	Calculated Property

Similar Compounds

Find more compounds similar to 4H-CYCLOPENTA[DEF]PHENANTHRENE.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
• Joback Method
• McGowan Method
• NIST Webbook

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