Chemical Properties of Benzo[k]fluoranthene (CAS 207-08-9)

InChI

InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H

InChI Key

HAXBIWFMXWRORI-UHFFFAOYSA-N

Formula

C20H12

SMILES

c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12

Molecular Weight¹

252.31

CAS

207-08-9

Other Names

• 11,12-benzofluoranthene
• 2,3,1',8'-binaphthylene
• 8,9-benzofluoranthene
• Benzo(k)fluoranthene
• dibenzo[b,jk]fluorene

• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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_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	306.20 ± 6.20	kJ/mol	NIST
ΔfH°solid	172.40 ± 4.30	kJ/mol	NIST
ΔfusH°	26.50	kJ/mol	Solid vapor pressure for five heavy PAHs via the Knudsen effusion method
ΔsubH°	[124.20; 133.80]	kJ/mol
ΔsubH°	133.80 ± 4.50	kJ/mol	NIST
ΔsubH°	124.20 ± 4.70	kJ/mol	NIST
ΔvapH°	[105.50; 117.40]	kJ/mol
ΔvapH°	117.40 ± 1.10	kJ/mol	NIST
ΔvapH°	105.50 ± 1.50	kJ/mol	NIST
IE	7.30	eV	Relay (1.0) Calculated Property
log10WS	[-8.49; -8.49]
log10WS	-8.49		Aq. Solubility Prediction
log10WS	-8.49		Estimated Solubility
logPoct/wat	5.640		Crippen Calculated Property
McVol	195.360	ml/mol	McGowan Calculated Property
Pc	2608.40	kPa	Joback Calculated Property
Inp	[430.60; 2789.11]
Inp	2761.00		NIST
Inp	2702.00		NIST
Inp	2706.00		NIST
Inp	2722.00		NIST
Inp	2789.11		NIST
Inp	2780.00		NIST
Inp	2789.00		NIST
Inp	2781.00		NIST
Inp	2708.00		NIST
Inp	444.20		NIST
Inp	442.80		NIST
Inp	443.20		NIST
Inp	442.56		NIST
Inp	443.60		NIST
Inp	443.19		NIST
Inp	444.06		NIST
Inp	443.05		NIST
Inp	441.79		NIST
Inp	442.28		NIST
Inp	442.77		NIST
Inp	437.80		NIST
Inp	443.60		NIST
Inp	444.60		NIST
Inp	430.80		NIST
Inp	444.60		NIST
Inp	442.72		NIST
Inp	444.06		NIST
Inp	440.04		NIST
Inp	444.02		NIST
Inp	442.56		NIST
Inp	430.60		NIST
Inp	444.65		NIST
Inp	444.02		NIST
Inp	444.06		NIST
Inp	444.65		NIST
Inp	442.80		NIST
Inp	436.00		NIST
Inp	442.60		NIST
Inp	442.80		NIST
Inp	443.60		NIST
Inp	442.80		NIST
Inp	441.09		NIST
Inp	441.16		NIST
Inp	443.44		NIST
Inp	444.60		NIST
Inp	442.56		NIST
Inp	444.02		NIST
Inp	444.43		NIST
Inp	440.48		NIST
Inp	442.56		NIST
Inp	2789.00		NIST
Inp	2708.00		NIST
Inp	2722.00		NIST
Inp	430.60		NIST
Inp	442.80		NIST
Inp	442.56		NIST
Inp	2702.00		NIST
Inp	443.20		NIST
Inp	443.05		NIST
Inp	443.60		NIST
Inp	444.06		NIST
Inp	2761.00		NIST
Tboil	[753.00; 753.20]	K
Tboil	753.20	K	NIST
Tboil	753.00	K	NIST
Tc	1049.37	K	Relay (1.0) Calculated Property
Tfus	[489.65; 490.00]	K
Tfus	489.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	489.65	K	Aq. Solubility Prediction
Tfus	490.00	K	NIST
Vc	0.771	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
ΔfusH	[27.50; 32.40]	kJ/mol	[489.70; 490.60]
ΔfusH	32.40	kJ/mol	489.70	NIST
ΔfusH	27.50	kJ/mol	490.60	NIST
ΔsubH	130.00	kJ/mol	396.50	NIST
ΔvapH	88.50	kJ/mol	398.00	NIST
Pvap	[9.26e-09; 0.33]	kPa	[298.15; 510.00]
Pvap	9.26e-09	kPa	298.15	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.24e-08	kPa	300.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	5.70e-08	kPa	310.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.33e-07	kPa	320.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	8.57e-07	kPa	330.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.87e-06	kPa	340.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	8.78e-06	kPa	350.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.49e-05	kPa	360.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.55e-05	kPa	370.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.61e-04	kPa	380.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.74e-04	kPa	390.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	8.19e-04	kPa	400.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.70e-03	kPa	410.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.39e-03	kPa	420.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.45e-03	kPa	430.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.01	kPa	440.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.02	kPa	450.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.04	kPa	460.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.06	kPa	470.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.09	kPa	480.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.15	kPa	490.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.22	kPa	500.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.33	kPa	510.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[232.42; 588.11]	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			-1.29610e+02
Coefficient B			1.70680e+00
Coefficient C			-1.54668e-03
Coefficient D			5.57600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	232.42	J/mol×K	273.00	Calculated Property
Cp,gas	305.33	J/mol×K	353.78	Calculated Property
Cp,gas	365.77	J/mol×K	434.56	Calculated Property
Cp,gas	415.52	J/mol×K	515.33	Calculated Property
Cp,gas	456.34	J/mol×K	596.11	Calculated Property
Cp,gas	489.98	J/mol×K	676.89	Calculated Property
Cp,gas	518.22	J/mol×K	757.67	Calculated Property
Cp,gas	542.81	J/mol×K	838.44	Calculated Property
Cp,gas	565.52	J/mol×K	919.22	Calculated Property
Cp,gas	588.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034405; 0.0023952]	Pa×s	[489.77; 721.61]	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			-6.79932e+00
Coefficient B			5.52060e+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.			489.77
Temperature range, max.			721.61
η	0.0034405	Pa×s	489.77	Calculated Property
η	0.0032521	Pa×s	515.53	Calculated Property
η	0.0030905	Pa×s	541.29	Calculated Property
η	0.0029506	Pa×s	567.05	Calculated Property
η	0.0028284	Pa×s	592.81	Calculated Property
η	0.0027208	Pa×s	618.57	Calculated Property
η	0.0026254	Pa×s	644.33	Calculated Property
η	0.0025403	Pa×s	670.09	Calculated Property
η	0.0024640	Pa×s	695.85	Calculated Property
η	0.0023952	Pa×s	721.61	Calculated Property

Similar Compounds

Find more compounds similar to Benzo[k]fluoranthene.

Mixtures

• Benzo[k]fluoranthene + Water

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
• Solid vapor pressure for five heavy PAHs via the Knudsen effusion method
• Ionic Liquids/Water Distribution Ratios of Some Polycyclic Aromatic Hydrocarbons
• Determination of Henry's Law Constant Using Diffusion in Air and Water Boundary Layers
• Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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