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

• ω : Acentric Factor.
• 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_p : Polar retention indices.
• 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
ω	0.3076		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
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; 4530.00]	kPa
Pc	4530.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
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
Ip	[1410.00; 1468.00]
Ip	1413.00		NIST
Ip	1437.00		NIST
Ip	1425.00		NIST
Ip	1437.00		NIST
Ip	1438.00		NIST
Ip	1412.00		NIST
Ip	1437.00		NIST
Ip	1424.00		NIST
Ip	1413.00		NIST
Ip	Outlier 1462.00		NIST
Ip	1433.00		NIST
Ip	Outlier 1468.00		NIST
Ip	1410.00		NIST
Ip	1410.00		NIST
Ip	1412.00		NIST
Ip	1421.00		NIST
Ip	1421.00		NIST
Ip	1422.00		NIST
Ip	1425.00		NIST
Ip	1413.00		NIST
Ip	1412.00		NIST
Ip	1410.00		NIST
Ip	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; 685.00]	K
Tc	685.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	685.00 ± 6.00	K	NIST
Tfus	220.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.308	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[92.28; 275.12]	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			-2.99000e+01
Coefficient B			4.98100e-01
Coefficient C			-1.82280e-04
Coefficient D			-1.08000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	92.28	J/mol×K	273.00	Calculated Property
Cp,gas	123.02	J/mol×K	353.78	Calculated Property
Cp,gas	151.24	J/mol×K	434.56	Calculated Property
Cp,gas	176.90	J/mol×K	515.33	Calculated Property
Cp,gas	199.96	J/mol×K	596.11	Calculated Property
Cp,gas	220.39	J/mol×K	676.89	Calculated Property
Cp,gas	238.16	J/mol×K	757.67	Calculated Property
Cp,gas	253.22	J/mol×K	838.44	Calculated Property
Cp,gas	265.56	J/mol×K	919.22	Calculated Property
Cp,gas	275.12	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Mixtures

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

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• 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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