Chemical Properties of Bicyclo[2.2.2]oct-2-ene (CAS 931-64-6)

InChI

InChI=1S/C8H12/c1-2-8-5-3-7(1)4-6-8/h1-2,7-8H,3-6H2

InChI Key

VIQRCOQXIHFJND-UHFFFAOYSA-N

Formula

C8H12

SMILES

C1=CC2CCC1CC2

Molecular Weight¹

108.18

CAS

931-64-6

Other Names

• 2,2,2-Bicyclooctene-2
• 3,6-Endoethylenecyclohexene
• Bicyclo[2,2,2]-2-octene
• Bicyclo[2.2.2]-2-octene
• Bicyclo[2.2.2]octene
• Cyclohexene, 3,6-endo-(1,2-ethanediyl)-

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• C_sat : Molar heat capacity at saturation pressure (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_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).
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-4839.72 ± 0.67	kJ/mol	NIST
ΔfH°gas	[20.40; 26.00]	kJ/mol
ΔfH°gas	26.00	kJ/mol	NIST
ΔfH°gas	20.40 ± 0.79	kJ/mol	NIST
ΔfH°solid	-23.00 ± 0.67	kJ/mol	NIST
ΔfusH°	9.77	kJ/mol	Joback Calculated Property
ΔsubH°	43.40	kJ/mol	NIST
ΔvapH°	37.14	kJ/mol	Relay (1.0) Calculated Property
IE	[8.92; 9.07]	eV
IE	8.92	eV	NIST
IE	9.05 ± 0.02	eV	NIST
IE	9.03	eV	NIST
IE	9.07	eV	NIST
logPoct/wat	2.363		Crippen Calculated Property
McVol	97.560	ml/mol	McGowan Calculated Property
Pc	3718.02	kPa	Joback Calculated Property
S°gas	316.30	J/mol×K	NIST
S°solid,1 bar	210.46	J/mol×K	NIST
Tboil	404.00 ± 3.00	K	NIST
Tc	630.92	K	Relay (1.0) Calculated Property
Tfus	384.50 ± 0.50	K	NIST
Ttriple	[389.75; 389.75]	K
Ttriple	389.75 ± 0.01	K	NIST
Ttriple	389.75 ± 0.01	K	NIST

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	156.73	J/mol×K	298.15	NIST
Csat	[220.90; 231.90]	J/mol×K	[390.00; 410.00]
Csat	220.90	J/mol×K	390.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	226.40	J/mol×K	400.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	231.90	J/mol×K	410.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
ΔfusH	[5.40; 5.40]	kJ/mol	[389.80; 389.80]
ΔfusH	5.40	kJ/mol	389.80	NIST
ΔfusH	5.40	kJ/mol	389.80	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[112.05; 363.79]	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			-1.07330e+02
Coefficient B			9.90400e-01
Coefficient C			-7.46280e-04
Coefficient D			2.27000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	112.05	J/mol×K	273.00	Calculated Property
Cp,gas	159.70	J/mol×K	353.78	Calculated Property
Cp,gas	200.76	J/mol×K	434.56	Calculated Property
Cp,gas	235.93	J/mol×K	515.33	Calculated Property
Cp,gas	265.95	J/mol×K	596.11	Calculated Property
Cp,gas	291.53	J/mol×K	676.89	Calculated Property
Cp,gas	313.39	J/mol×K	757.67	Calculated Property
Cp,gas	332.24	J/mol×K	838.44	Calculated Property
Cp,gas	348.80	J/mol×K	919.22	Calculated Property
Cp,gas	363.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004675; 0.0004220]	Pa×s	[384.50; 431.27]	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			-8.61217e+00
Coefficient B			3.63020e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			384.50
Temperature range, max.			431.27
η	0.0004675	Pa×s	384.50	Calculated Property
η	0.0004617	Pa×s	389.70	Calculated Property
η	0.0004561	Pa×s	394.89	Calculated Property
η	0.0004506	Pa×s	400.09	Calculated Property
η	0.0004454	Pa×s	405.29	Calculated Property
η	0.0004404	Pa×s	410.48	Calculated Property
η	0.0004356	Pa×s	415.68	Calculated Property
η	0.0004309	Pa×s	420.88	Calculated Property
η	0.0004264	Pa×s	426.07	Calculated Property
η	0.0004220	Pa×s	431.27	Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[2.2.2]oct-2-ene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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