Chemical Properties of Cyclohexanone, 2-acetyl-

InChI

InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3

InChI Key

OEKATORRSPXJHE-UHFFFAOYSA-N

Formula

C8H12O2

SMILES

CC(=O)C1CCCCC1=O

Molecular Weight¹

140.18

Other Names

• 2-Acetyl-1-cyclohexanone
• 2-Acetylcyclohexanone
• Acetylcyclohexanone
• «alpha»-Acetylcyclohexanone

• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_p : 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-382.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.42	kJ/mol	Joback Calculated Property
ΔvapH°	54.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.22	eV	Relay (1.0) Calculated Property
log10WS	-0.61		Relay (1.0) Calculated Property
logPoct/wat	1.335		Crippen Calculated Property
McVol	115.860	ml/mol	McGowan Calculated Property
Ip	[1977.00; 1977.00]
Ip	1977.00		NIST
Ip	1977.00		NIST
Tboil	493.51	K	Relay (1.0) Calculated Property
Tc	725.97	K	Relay (1.0) Calculated Property
Tfus	298.29	K	Relay (1.0) Calculated Property

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

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[368.00; 389.00]	K	[1.30; 2.70]
Tboilr	368.00 ± 1.00	K	1.30	NIST
Tboilr	384.70	K	2.40	NIST
Tboilr	384.00	K	2.40	NIST
Tboilr	389.00 ± 1.00	K	2.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.37; 405.28]	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			-2.62000e+01
Coefficient B			6.89620e-01
Coefficient C			-2.29700e-04
Coefficient D			-2.84400e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.37	J/mol×K	273.00	Calculated Property
Cp,gas	187.76	J/mol×K	353.78	Calculated Property
Cp,gas	227.77	J/mol×K	434.56	Calculated Property
Cp,gas	264.29	J/mol×K	515.33	Calculated Property
Cp,gas	297.24	J/mol×K	596.11	Calculated Property
Cp,gas	326.53	J/mol×K	676.89	Calculated Property
Cp,gas	352.07	J/mol×K	757.67	Calculated Property
Cp,gas	373.77	J/mol×K	838.44	Calculated Property
Cp,gas	391.53	J/mol×K	919.22	Calculated Property
Cp,gas	405.28	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanone, 2-acetyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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