Chemical Properties of Benz[e]acephenanthrylene

InChI

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

InChI Key

FTOVXSOBNPWTSH-UHFFFAOYSA-N

Formula

C20H12

SMILES

c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13

Molecular Weight¹

252.32

Other Names

• 2,3-Benzofluoranthene
• 2,3-Benzofluoranthrene
• 2,3-benzfluoranthene
• 205-99-2
• 3,4-benz[e]acephenanthrylene
• 3,4-benzfluoranthene
• 3,4-benzofluoranthene
• 4,5-Benzofluoranthene
• B(b)F
• Benz[b]fluoranthene
• Benzo(b)fluoranthene
• Benzo[e]acephenanthrylene
• NSC 89265
• benzo[b]fluoranthene
• benzo[e]fluoranthene

• 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_fusH : Enthalpy of fusion at a given temperature (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	360.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.30	kJ/mol	Solid vapor pressure for five heavy PAHs via the Knudsen effusion method
ΔvapH°	[104.00; 116.80]	kJ/mol
ΔvapH°	116.80 ± 1.60	kJ/mol	NIST
ΔvapH°	104.00 ± 1.50	kJ/mol	NIST
IE	7.33	eV	Relay (1.0) Calculated Property
log10WS	[-8.23; -8.23]
log10WS	-8.23		Aq. Solubility Prediction
log10WS	-8.23		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	[430.00; 2711.00]
Inp	Outlier 2671.00		NIST
Inp	Outlier 2694.00		NIST
Inp	Outlier 2700.00		NIST
Inp	Outlier 2671.00		NIST
Inp	Outlier 2711.00		NIST
Inp	Outlier 2705.00		NIST
Inp	443.90		NIST
Inp	442.10		NIST
Inp	442.60		NIST
Inp	441.74		NIST
Inp	442.10		NIST
Inp	443.19		NIST
Inp	443.11		NIST
Inp	442.34		NIST
Inp	440.81		NIST
Inp	441.76		NIST
Inp	441.80		NIST
Inp	442.63		NIST
Inp	443.65		NIST
Inp	430.00		NIST
Inp	444.00		NIST
Inp	443.11		NIST
Inp	439.51		NIST
Inp	443.13		NIST
Inp	441.74		NIST
Inp	433.90		NIST
Inp	448.07		NIST
Inp	443.93		NIST
Inp	448.07		NIST
Inp	443.11		NIST
Inp	443.13		NIST
Inp	443.93		NIST
Inp	442.70		NIST
Inp	435.40		NIST
Inp	440.11		NIST
Inp	441.70		NIST
Inp	442.10		NIST
Inp	442.70		NIST
Inp	442.10		NIST
Inp	440.37		NIST
Inp	442.35		NIST
Inp	443.58		NIST
Inp	441.74		NIST
Inp	443.13		NIST
Inp	441.63		NIST
Inp	460.35		NIST
Inp	433.31		NIST
Inp	438.54		NIST
Inp	439.41		NIST
Inp	443.88		NIST
Inp	441.74		NIST
Inp	Outlier 2705.00		NIST
Inp	433.90		NIST
Inp	443.13		NIST
Inp	441.70		NIST
Inp	440.37		NIST
Inp	441.63		NIST
Inp	439.41		NIST
Tboil	745.69	K	Relay (1.0) Calculated Property
Tc	1054.03	K	Relay (1.0) Calculated Property
Tfus	439.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.775	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	19.60	kJ/mol	441.50	NIST
ΔsubH	119.20	kJ/mol	383.00	NIST
ΔvapH	89.70	kJ/mol	398.00	NIST
Pvap	[1.05e-08; 0.35]	kPa	[298.15; 510.00]
Pvap	1.05e-08	kPa	298.15	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.40e-08	kPa	300.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.40e-08	kPa	310.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.60e-07	kPa	320.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	9.52e-07	kPa	330.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.17e-06	kPa	340.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	9.66e-06	kPa	350.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.72e-05	kPa	360.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	7.13e-05	kPa	370.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.75e-04	kPa	380.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	4.04e-04	kPa	390.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	8.84e-04	kPa	400.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.84e-03	kPa	410.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.64e-03	kPa	420.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.90e-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	0.10	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	0.24	kPa	500.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.35	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	[0.0039179; 0.0023952]	Pa×s	[439.15; 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.			439.15
Temperature range, max.			721.61
η	0.0039179	Pa×s	439.15	Calculated Property
η	0.0036028	Pa×s	470.53	Calculated Property
η	0.0033479	Pa×s	501.92	Calculated Property
η	0.0031381	Pa×s	533.30	Calculated Property
η	0.0029626	Pa×s	564.69	Calculated Property
η	0.0028140	Pa×s	596.07	Calculated Property
η	0.0026866	Pa×s	627.46	Calculated Property
η	0.0025763	Pa×s	658.84	Calculated Property
η	0.0024800	Pa×s	690.23	Calculated Property
η	0.0023952	Pa×s	721.61	Calculated Property

Similar Compounds

Find more compounds similar to Benz[e]acephenanthrylene.

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
• 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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