Chemical Properties of (E)-Whiskey lactone (CAS 80041-01-6)

InChI

InChI=1S/C9H16O2/c1-3-4-5-8-6-7(2)9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1

InChI Key

DYCIOBMGECOFOG-HTQZYQBOSA-N

Formula

C9H16O2

SMILES

CCCCC1CC(C)C(=O)O1

Molecular Weight¹

156.22

CAS

80041-01-6

Other Names

• (E)-whiskylactone
• t-whiskylactone
• trans-whiskeylactone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : 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
ΔfH°gas	-486.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.64	kJ/mol	Joback Calculated Property
ΔvapH°	64.77	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.128		Crippen Calculated Property
McVol	134.250	ml/mol	McGowan Calculated Property
Inp	[1289.00; 1332.00]
Inp	1332.00		NIST
Inp	1292.00		NIST
Inp	1289.00		NIST
Inp	1289.00		NIST
I	[1970.00; 1977.00]
I	1977.00		NIST
I	1977.00		NIST
I	1973.00		NIST
I	1970.00		NIST
Tboil	513.74	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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
Cp,gas	[303.10; 382.72]	J/mol×K	[465.81; 649.20]
Cp,gas	303.10	J/mol×K	465.81	Joback Calculated Property
Cp,gas	318.04	J/mol×K	496.37	Joback Calculated Property
Cp,gas	332.30	J/mol×K	526.94	Joback Calculated Property
Cp,gas	345.87	J/mol×K	557.50	Joback Calculated Property
Cp,gas	358.79	J/mol×K	588.07	Joback Calculated Property
Cp,gas	371.06	J/mol×K	618.63	Joback Calculated Property
Cp,gas	382.72	J/mol×K	649.20	Joback Calculated Property
η	[0.0004246; 0.0018806]	Pa×s	[247.22; 465.81]
η	0.0018806	Pa×s	247.22	Joback Calculated Property
η	0.0012514	Pa×s	283.65	Joback Calculated Property
η	0.0009136	Pa×s	320.08	Joback Calculated Property
η	0.0007113	Pa×s	356.51	Joback Calculated Property
η	0.0005801	Pa×s	392.95	Joback Calculated Property
η	0.0004897	Pa×s	429.38	Joback Calculated Property
η	0.0004246	Pa×s	465.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-Whiskey lactone.

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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