Chemical Properties of 11H-Benzo[b]fluorene (CAS 243-17-4)

InChI

InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2

InChI Key

HAPOJKSPCGLOOD-UHFFFAOYSA-N

Formula

C17H12

SMILES

c1ccc2c(c1)Cc1cc3ccccc3cc1-2

Molecular Weight¹

216.28

CAS

243-17-4

Other Names

• 2,3-Benzfluorene
• 2,3-benzofluorene
• benzo[b]fluorene
• Benzo(b)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_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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	291.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.98	kJ/mol	Joback Calculated Property
ΔvapH°	97.50 ± 3.90	kJ/mol	NIST
IE	7.53	eV	Relay (1.0) Calculated Property
log10WS	[-8.04; -8.04]
log10WS	-8.04		Aq. Solubility Prediction
log10WS	-8.04		Estimated Solubility
logPoct/wat	4.411		Crippen Calculated Property
McVol	172.550	ml/mol	McGowan Calculated Property
Inp	[365.78; 2212.00]
Inp	2178.00		NIST
Inp	2161.00		NIST
Inp	2175.00		NIST
Inp	2176.00		NIST
Inp	2176.00		NIST
Inp	2176.00		NIST
Inp	2176.00		NIST
Inp	2190.00		NIST
Inp	2190.00		NIST
Inp	2190.00		NIST
Inp	2190.00		NIST
Inp	2200.00		NIST
Inp	2200.00		NIST
Inp	2200.00		NIST
Inp	2206.00		NIST
Inp	2207.00		NIST
Inp	2212.00		NIST
Inp	2195.00		NIST
Inp	2157.00		NIST
Inp	2183.00		NIST
Inp	2199.00		NIST
Inp	2172.00		NIST
Inp	367.02		NIST
Inp	366.61		NIST
Inp	366.71		NIST
Inp	366.62		NIST
Inp	366.83		NIST
Inp	369.39		NIST
Inp	368.90		NIST
Inp	369.16		NIST
Inp	368.66		NIST
Inp	368.93		NIST
Inp	369.08		NIST
Inp	368.98		NIST
Inp	369.28		NIST
Inp	368.40		NIST
Inp	369.00		NIST
Inp	368.74		NIST
Inp	368.97		NIST
Inp	369.05		NIST
Inp	369.70		NIST
Inp	365.78		NIST
Inp	369.40		NIST
Inp	369.39		NIST
Inp	369.40		NIST
Inp	368.90		NIST
Inp	369.33		NIST
Inp	369.40		NIST
Inp	367.20		NIST
Inp	369.39		NIST
Inp	369.61		NIST
Inp	370.10		NIST
Inp	369.39		NIST
Inp	366.11		NIST
Inp	366.26		NIST
Inp	367.32		NIST
Inp	369.39		NIST
Inp	369.39		NIST
Inp	369.08		NIST
Inp	368.74		NIST
Inp	369.40		NIST
Inp	2178.00		NIST
Inp	2176.00		NIST
Inp	2190.00		NIST
Inp	2207.00		NIST
Inp	2199.00		NIST
Inp	2172.00		NIST
Inp	2157.00		NIST
Tboil	[674.20; 674.50]	K
Tboil	674.20	K	NIST
Tboil	674.50 ± 0.50	K	NIST
Tc	946.83	K	Relay (1.0) Calculated Property
Tfus	[481.50; 489.70]	K
Tfus	483.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	481.50 ± 0.50	K	NIST
Tfus	489.70 ± 0.40	K	NIST
Tfus	483.45 ± 1.00	K	NIST

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[23.40; 23.40]	kJ/mol	[489.70; 489.70]
ΔfusH	23.40	kJ/mol	489.70	NIST
ΔfusH	23.40	kJ/mol	489.70	NIST
ΔfusH	23.40	kJ/mol	489.70	NIST
ΔsubH	[111.20; 119.30]	kJ/mol	[371.00; 383.00]
ΔsubH	119.30 ± 1.30	kJ/mol	371.00	NIST
ΔsubH	111.20	kJ/mol	383.00	NIST
ΔvapH	84.70	kJ/mol	398.00	NIST
Pvap	[1.03e-06; 2.00]	kPa	[298.15; 510.00]
Pvap	1.03e-06	kPa	298.15	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.31e-06	kPa	300.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	4.60e-06	kPa	310.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.47e-05	kPa	320.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	4.30e-05	kPa	330.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.16e-04	kPa	340.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.94e-04	kPa	350.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.97e-04	kPa	360.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.56e-03	kPa	370.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	3.29e-03	kPa	380.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	6.63e-03	kPa	390.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.01	kPa	400.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.02	kPa	410.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.04	kPa	420.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.07	kPa	430.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.12	kPa	440.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.19	kPa	450.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.30	kPa	460.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.46	kPa	470.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	0.69	kPa	480.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.00	kPa	490.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	1.43	kPa	500.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
Pvap	2.00	kPa	510.00	Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons
ΔfusS	47.80	J/mol×K	489.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[202.33; 528.94]	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			-1.14860e+02
Coefficient B			1.47540e+00
Coefficient C			-1.26740e-03
Coefficient D			4.35800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	202.33	J/mol×K	273.00	Calculated Property
Cp,gas	267.77	J/mol×K	353.78	Calculated Property
Cp,gas	322.71	J/mol×K	434.56	Calculated Property
Cp,gas	368.52	J/mol×K	515.33	Calculated Property
Cp,gas	406.59	J/mol×K	596.11	Calculated Property
Cp,gas	438.28	J/mol×K	676.89	Calculated Property
Cp,gas	464.99	J/mol×K	757.67	Calculated Property
Cp,gas	488.08	J/mol×K	838.44	Calculated Property
Cp,gas	508.94	J/mol×K	919.22	Calculated Property
Cp,gas	528.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015735; 0.0010038]	Pa×s	[484.45; 656.24]	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			-8.17141e+00
Coefficient B			8.31770e+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.			484.45
Temperature range, max.			656.24
η	0.0015735	Pa×s	484.45	Calculated Property
η	0.0014743	Pa×s	503.54	Calculated Property
η	0.0013880	Pa×s	522.63	Calculated Property
η	0.0013123	Pa×s	541.71	Calculated Property
η	0.0012455	Pa×s	560.80	Calculated Property
η	0.0011861	Pa×s	579.89	Calculated Property
η	0.0011331	Pa×s	598.98	Calculated Property
η	0.0010856	Pa×s	618.07	Calculated Property
η	0.0010427	Pa×s	637.16	Calculated Property
η	0.0010038	Pa×s	656.24	Calculated Property

Similar Compounds

Find more compounds similar to 11H-Benzo[b]fluorene.

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)
• 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
• 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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