Chemical Properties of 2-Cyclohexen-1-one

InChI

InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

InChI Key

FWFSEYBSWVRWGL-UHFFFAOYSA-N

Formula

C6H8O

SMILES

O=C1C=CCCC1

Molecular Weight¹

96.13

Other Names

• 1-Cyclohexen-3-one
• 2-Cyclohexene-1-one
• 2-Cyclohexenone-1
• 2-cyclohexenone
• Cyclohex-2-en-1-one
• Cyclohexen-2-one
• Cyclohexen-3-one
• cyclohex-2-enone
• cyclohexenone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-134.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	2.79	kJ/mol	Joback Calculated Property
ΔvapH°	49.50 ± 0.40	kJ/mol	NIST
IE	[9.20; 9.37]	eV
IE	9.23 ± 0.05	eV	NIST
IE	9.20	eV	NIST
IE	9.37	eV	NIST
logPoct/wat	1.296		Crippen Calculated Property
McVol	81.810	ml/mol	McGowan Calculated Property
Pc	4530.00 ± 250.00	kPa	NIST
ρc	315.30 ± 20.19	kg/m3	NIST
Inp	[136.20; 939.00]
Inp	920.00		NIST
Inp	927.00		NIST
Inp	939.00		NIST
Inp	885.00		NIST
Inp	914.00		NIST
Inp	914.00		NIST
Inp	Outlier 136.20		NIST
I	[1410.00; 1468.00]
I	1413.00		NIST
I	1437.00		NIST
I	1425.00		NIST
I	1437.00		NIST
I	1438.00		NIST
I	1412.00		NIST
I	1437.00		NIST
I	1424.00		NIST
I	1413.00		NIST
I	Outlier 1462.00		NIST
I	1433.00		NIST
I	Outlier 1468.00		NIST
I	1410.00		NIST
I	1410.00		NIST
I	1412.00		NIST
I	1421.00		NIST
I	1421.00		NIST
I	1422.00		NIST
I	1425.00		NIST
I	1413.00		NIST
I	1412.00		NIST
I	1410.00		NIST
I	1425.00		NIST
Tboil	[440.50; 443.20]	K
Tboil	441.20	K	NIST
Tboil	443.20	K	NIST
Tboil	440.50 ± 0.50	K	NIST
Tc	685.00 ± 6.00	K	NIST

Cheméo can also estimate Normal melting (fusion) point, 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	[149.01; 215.77]	J/mol×K	[427.88; 657.68]
Cp,gas	149.01	J/mol×K	427.88	Joback Calculated Property
Cp,gas	161.60	J/mol×K	466.18	Joback Calculated Property
Cp,gas	173.60	J/mol×K	504.48	Joback Calculated Property
Cp,gas	185.03	J/mol×K	542.78	Joback Calculated Property
Cp,gas	195.87	J/mol×K	581.08	Joback Calculated Property
Cp,gas	206.12	J/mol×K	619.38	Joback Calculated Property
Cp,gas	215.77	J/mol×K	657.68	Joback Calculated Property
ΔvapH	45.00	kJ/mol	398.00	NIST
Pvap	[4.15; 100.40]	kPa	[350.40; 445.00]
Pvap	4.15	kPa	350.40	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	4.79	kPa	353.66	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	5.66	kPa	357.56	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	6.71	kPa	361.48	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	8.10	kPa	366.16	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	9.58	kPa	370.32	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	11.46	kPa	374.97	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	13.31	kPa	379.00	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	14.06	kPa	380.50	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	17.53	kPa	386.63	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	18.68	kPa	388.40	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	20.95	kPa	391.77	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	25.20	kPa	397.16	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	32.03	kPa	404.53	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	35.56	kPa	407.95	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	39.01	kPa	410.86	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	57.64	kPa	424.23	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
Pvap	99.00	kPa	444.48	Vapor-Liquid Equilibria of Cyclohexanone + 2-Cyclohexen-1-one and Cyclohexanol + 2-Cyclohexen-1-one, Validated in a Packed Column Distillation.
Pvap	99.00	kPa	444.51	Vapor-Liquid Equilibria of Cyclohexanone + 2-Cyclohexen-1-one and Cyclohexanol + 2-Cyclohexen-1-one, Validated in a Packed Column Distillation.
Pvap	100.40	kPa	445.00	Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one

Similar Compounds

Find more compounds similar to 2-Cyclohexen-1-one.

Mixtures

• Cyclohexanone + 2-Cyclohexen-1-one
• Cyclohexanol + 2-Cyclohexen-1-one

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one
• Vapor-Liquid Equilibria of Cyclohexanone + 2-Cyclohexen-1-one and Cyclohexanol + 2-Cyclohexen-1-one, Validated in a Packed Column Distillation.
• Joback Method
• McGowan Method
• NIST Webbook

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