Chemical Properties of 11H-Benzo[a]fluorene (CAS 238-84-6)

InChI

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

InChI Key

HKMTVMBEALTRRR-UHFFFAOYSA-N

Formula

C17H12

SMILES

c1ccc2c(c1)Cc1c-2ccc2ccccc12

Molecular Weight¹

216.28

CAS

238-84-6

Other Names

• 1,2-Benzofluorene
• Benzo[a]fluorene
• Chrysofluorene

• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	281.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.98	kJ/mol	Joback Calculated Property
ΔvapH°	96.88	kJ/mol	Relay (1.0) Calculated Property
IE	7.68	eV	Relay (1.0) Calculated Property
log10WS	-6.68		Aq. Solubility Prediction
logPoct/wat	4.411		Crippen Calculated Property
McVol	172.550	ml/mol	McGowan Calculated Property
Tboil	[686.00; 686.20]	K
Tboil	686.20	K	NIST
Tboil	686.00	K	NIST
Tc	947.44	K	Relay (1.0) Calculated Property
Tfus	[462.50; 462.80]	K
Tfus	462.65	K	Aq. Solubility Prediction
Tfus	462.50 ± 0.50	K	NIST
Tfus	462.80 ± 0.10	K	NIST
Vc	0.671	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, 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	[3.80; 18.40]	kJ/mol	[399.90; 462.80]
ΔfusH	3.80	kJ/mol	399.90	NIST
ΔfusH	18.40	kJ/mol	462.80	NIST
ΔfusH	18.40	kJ/mol	462.80	NIST
ΔfusH	18.40	kJ/mol	462.80	NIST
ΔsubH	105.40	kJ/mol	383.00	NIST
ΔvapH	83.70	kJ/mol	398.00	NIST
ΔfusS	[9.50; 39.76]	J/mol×K	[399.90; 462.80]
ΔfusS	9.50	J/mol×K	399.90	NIST
ΔfusS	39.70	J/mol×K	462.80	NIST
ΔfusS	39.76	J/mol×K	462.80	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	[0.0017061; 0.0010038]	Pa×s	[462.65; 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
Temperature range, min.			462.65
Temperature range, max.			656.24
η	0.0017061	Pa×s	462.65	Calculated Property
η	0.0015751	Pa×s	484.16	Calculated Property
η	0.0014641	Pa×s	505.67	Calculated Property
η	0.0013690	Pa×s	527.18	Calculated Property
η	0.0012869	Pa×s	548.69	Calculated Property
η	0.0012154	Pa×s	570.20	Calculated Property
η	0.0011526	Pa×s	591.71	Calculated Property
η	0.0010972	Pa×s	613.22	Calculated Property
η	0.0010479	Pa×s	634.73	Calculated Property
η	0.0010038	Pa×s	656.24	Calculated Property

Similar Compounds

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

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
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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