Chemical Properties of Benzocycloheptatriene (CAS 264-09-5)

InChI

InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2

InChI Key

XHVULKQHRQZNMW-UHFFFAOYSA-N

Formula

C11H10

SMILES

C1=CCc2ccccc2C=C1

Molecular Weight¹

142.20

CAS

264-09-5

Other Names

• 3,4-Benzotropilidene

• ω : Acentric Factor.
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
ω	0.2600		Relay (1.0) Calculated Property
ΔfH°gas	257.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.21	kJ/mol	Joback Calculated Property
ΔvapH°	59.72	kJ/mol	Relay (1.0) Calculated Property
IE	7.91	eV	Relay (1.0) Calculated Property
logPoct/wat	2.812		Crippen Calculated Property
McVol	122.630	ml/mol	McGowan Calculated Property
Pc	3572.80	kPa	Joback Calculated Property
Inp	[220.30; 220.30]
Inp	220.30		NIST
Inp	220.30		NIST
Tboil	499.65	K	Relay (1.0) Calculated Property
Tc	737.47	K	Relay (1.0) Calculated Property
Tfus	284.58	K	Relay (1.0) Calculated Property
Vc	0.436	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.69; 379.30]	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			-7.75800e+01
Coefficient B			9.56600e-01
Coefficient C			-6.96120e-04
Coefficient D			1.96400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	135.69	J/mol×K	273.00	Calculated Property
Cp,gas	182.41	J/mol×K	353.78	Calculated Property
Cp,gas	222.78	J/mol×K	434.56	Calculated Property
Cp,gas	257.40	J/mol×K	515.33	Calculated Property
Cp,gas	286.90	J/mol×K	596.11	Calculated Property
Cp,gas	311.90	J/mol×K	676.89	Calculated Property
Cp,gas	333.01	J/mol×K	757.67	Calculated Property
Cp,gas	350.87	J/mol×K	838.44	Calculated Property
Cp,gas	366.09	J/mol×K	919.22	Calculated Property
Cp,gas	379.30	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024177; 0.0002370]	Pa×s	[269.33; 520.78]	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			-1.08348e+01
Coefficient B			1.29543e+03
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.			269.33
Temperature range, max.			520.78
η	0.0024177	Pa×s	269.33	Calculated Property
η	0.0015384	Pa×s	297.27	Calculated Property
η	0.0010580	Pa×s	325.21	Calculated Property
η	0.0007720	Pa×s	353.15	Calculated Property
η	0.0005900	Pa×s	381.09	Calculated Property
η	0.0004677	Pa×s	409.02	Calculated Property
η	0.0003820	Pa×s	436.96	Calculated Property
η	0.0003196	Pa×s	464.90	Calculated Property
η	0.0002729	Pa×s	492.84	Calculated Property
η	0.0002370	Pa×s	520.78	Calculated Property

Similar Compounds

Find more compounds similar to Benzocycloheptatriene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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