Chemical Properties of Cyclohexanone, 5-methyl-2-(1-methylethyl)- (CAS 10458-14-7)

InChI

InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8?,9-/m1/s1

InChI Key

NFLGAXVYCFJBMK-YGPZHTELSA-N

Formula

C10H18O

SMILES

CC1CCC(C(C)C)C(=O)C1

Molecular Weight¹

154.25

CAS

10458-14-7

Other Names

• 2-Isopropyl-5-methylcyclohexanone
• 5-Methyl-2-(1-methylethyl)cyclohexanone
• 5-Methyl-2-(isopropyl)cyclohexanone
• NSC 113134
• l-Menthone
• p-Menthan-3-one

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	10.55	kJ/mol	Joback Calculated Property
IE	9.06	eV	Relay (1.0) Calculated Property
log10WS	-2.49		Aq. Solubility Prediction
logPoct/wat	2.648		Crippen Calculated Property
McVol	142.470	ml/mol	McGowan Calculated Property
Inp	[1123.00; 1172.00]
Inp	1166.00		NIST
Inp	1130.00		NIST
Inp	1158.00		NIST
Inp	1128.00		NIST
Inp	1172.00		NIST
Inp	1123.00		NIST
Inp	1166.00		NIST
Inp	1158.00		NIST
Tboil	481.70	K	NIST

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[50.10; 51.20]	kJ/mol	[384.50; 416.50]
ΔvapH	50.10	kJ/mol	384.50	NIST
ΔvapH	51.20	kJ/mol	416.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[187.82; 526.64]	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			-3.11200e+01
Coefficient B			8.87060e-01
Coefficient C			-3.05000e-04
Coefficient D			-2.43000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	187.82	J/mol×K	273.00	Calculated Property
Cp,gas	243.45	J/mol×K	353.78	Calculated Property
Cp,gas	294.77	J/mol×K	434.56	Calculated Property
Cp,gas	341.69	J/mol×K	515.33	Calculated Property
Cp,gas	384.14	J/mol×K	596.11	Calculated Property
Cp,gas	422.04	J/mol×K	676.89	Calculated Property
Cp,gas	455.32	J/mol×K	757.67	Calculated Property
Cp,gas	483.90	J/mol×K	838.44	Calculated Property
Cp,gas	507.70	J/mol×K	919.22	Calculated Property
Cp,gas	526.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanone, 5-methyl-2-(1-methylethyl)-.

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
• Joback Method
• Aqueous Solubility Prediction 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.
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