Chemical Properties of 3(2H)-Furanone, 2-hexyl-5-methyl- (CAS 33922-66-6)

InChI

InChI=1S/C11H18O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h8,11H,3-7H2,1-2H3

InChI Key

AAUWBAWSKVOBFL-UHFFFAOYSA-N

Formula

C11H18O2

SMILES

CCCCCCC1OC(C)=CC1=O

Molecular Weight¹

182.26

CAS

33922-66-6

Other Names

• 2-Hexyl-5-methyl-3(2H)-furanone
• 2,3-Dihydro-2-n-hexyl-5-methyl-furan-3-one
• 2,3-Dihydro-5-methyl-2-n-hexylfuran-3-one
• 2-Hexyl-5-methyl-2(3H)-furan-3-one
• 2-Hexyl-5-methyl-(2H)-furan-3-one

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-411.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.50	kJ/mol	Joback Calculated Property
ΔvapH°	67.24	kJ/mol	Relay (1.0) Calculated Property
IE	9.00	eV	Relay (1.0) Calculated Property
logPoct/wat	2.828		Crippen Calculated Property
McVol	158.130	ml/mol	McGowan Calculated Property
Inp	[1413.00; 1446.10]
Inp	1413.00		NIST
Inp	1413.00		NIST
Inp	1446.10		NIST
Inp	1434.00		NIST
Inp	1446.10		NIST
Inp	1413.00		NIST
I	[1999.00; 1999.00]
I	1999.00		NIST
I	1999.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[225.41; 554.44]	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			8.23500e+00
Coefficient B			8.93740e-01
Coefficient C			-3.64340e-04
Coefficient D			1.68000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	225.41	J/mol×K	273.00	Calculated Property
Cp,gas	279.56	J/mol×K	353.78	Calculated Property
Cp,gas	329.19	J/mol×K	434.56	Calculated Property
Cp,gas	374.35	J/mol×K	515.33	Calculated Property
Cp,gas	415.09	J/mol×K	596.11	Calculated Property
Cp,gas	451.48	J/mol×K	676.89	Calculated Property
Cp,gas	483.55	J/mol×K	757.67	Calculated Property
Cp,gas	511.36	J/mol×K	838.44	Calculated Property
Cp,gas	534.97	J/mol×K	919.22	Calculated Property
Cp,gas	554.43	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3(2H)-Furanone, 2-hexyl-5-methyl-.

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

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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