Chemical Properties of Cyclohexanone, 3-methyl- (CAS 591-24-2)

InChI

InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3

InChI Key

UJBOOUHRTQVGRU-UHFFFAOYSA-N

Formula

C7H12O

SMILES

CC1CCCC(=O)C1

Molecular Weight¹

112.17

CAS

591-24-2

Other Names

• 3-Methylcyclohexanone
• Methyl-3 cyclohexanone-1

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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
ΔcH°liquid	-4196.10	kJ/mol	NIST
EA	0.01 ± 0.00	eV	NIST
ΔfG°	-90.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-271.19	kJ/mol	Joback Calculated Property
ΔfusH°	5.23	kJ/mol	Joback Calculated Property
ΔvapH°	35.85	kJ/mol	Joback Calculated Property
log10WS	-1.69		Crippen Calculated Property
logPoct/wat	1.766		Crippen Calculated Property
McVol	100.200	ml/mol	McGowan Calculated Property
Pc	3673.09	kPa	Joback Calculated Property
Inp	[915.00; 985.00]
Inp	937.00		NIST
Inp	939.00		NIST
Inp	931.00		NIST
Inp	934.00		NIST
Inp	961.00		NIST
Inp	943.00		NIST
Inp	Outlier 985.00		NIST
Inp	945.00		NIST
Inp	945.00		NIST
Inp	915.00		NIST
Inp	924.00		NIST
Inp	931.00		NIST
Inp	945.00		NIST
Inp	946.00		NIST
Inp	922.00		NIST
Inp	922.00		NIST
Inp	928.00		NIST
Inp	931.00		NIST
I	[1333.00; 1381.00]
I	1376.00		NIST
I	1376.00		NIST
I	1333.00		NIST
I	1333.00		NIST
I	1381.00		NIST
I	1381.00		NIST
Tboil	[442.70; 442.70]	K
Tboil	442.70	K	NIST
Tboil	442.70 ± 0.70	K	NIST
Tc	670.65	K	Joback Calculated Property
Tfus	[184.00; 199.25]	K
Tfus	199.25 ± 0.50	K	NIST
Tfus	184.00 ± 6.00	K	NIST
Vc	0.367	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[204.07; 288.21]	J/mol×K	[446.93; 670.65]
Cp,gas	204.07	J/mol×K	446.93	Joback Calculated Property
Cp,gas	219.79	J/mol×K	484.22	Joback Calculated Property
Cp,gas	234.85	J/mol×K	521.50	Joback Calculated Property
Cp,gas	249.23	J/mol×K	558.79	Joback Calculated Property
Cp,gas	262.92	J/mol×K	596.07	Joback Calculated Property
Cp,gas	275.92	J/mol×K	633.36	Joback Calculated Property
Cp,gas	288.21	J/mol×K	670.65	Joback Calculated Property
Cp,liquid	207.10	J/mol×K	290.00	NIST
ΔvapH	44.90	kJ/mol	387.50	NIST

Similar Compounds

Find more compounds similar to Cyclohexanone, 3-methyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.