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,gas	[185.87; 272.67]	J/mol×K	[403.82; 616.10]
Cp,gas	185.87	J/mol×K	403.82	Joback Calculated Property
Cp,gas	202.93	J/mol×K	439.20	Joback Calculated Property
Cp,gas	218.88	J/mol×K	474.58	Joback Calculated Property
Cp,gas	233.76	J/mol×K	509.96	Joback Calculated Property
Cp,gas	247.65	J/mol×K	545.34	Joback Calculated Property
Cp,gas	260.60	J/mol×K	580.72	Joback Calculated Property
Cp,gas	272.67	J/mol×K	616.10	Joback Calculated Property
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
η	[0.0004469; 0.0010286]	Pa×s	[209.52; 403.82]
η	0.0010286	Pa×s	209.52	Joback Calculated Property
η	0.0008157	Pa×s	241.90	Joback Calculated Property
η	0.0006832	Pa×s	274.29	Joback Calculated Property
η	0.0005941	Pa×s	306.67	Joback Calculated Property
η	0.0005306	Pa×s	339.05	Joback Calculated Property
η	0.0004833	Pa×s	371.44	Joback Calculated Property
η	0.0004469	Pa×s	403.82	Joback Calculated Property
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

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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