Chemical Properties of (Z)-whiskey lactone (CAS 80041-00-5)

InChI

InChI=1S/C9H16O2/c1-3-4-5-8-6-7(2)9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1

InChI Key

DYCIOBMGECOFOG-JGVFFNPUSA-N

Formula

C9H16O2

SMILES

CCCCC1CC(C)C(=O)O1

Molecular Weight¹

156.22

CAS

80041-00-5

Other Names

• Whisky lactone
• cis-whiskeylactone
• (Z)-whiskylactone
• cis-Whiskylactone
• cis-3-Methyl-4-octanolide (Whisky-lactone)

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• 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
ω	0.4681		Relay (... Calculated Property
ΔfG°	-154.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-486.55	kJ/mol	Relay (... Calculated Property
ΔfusH°	21.56	kJ/mol	Joback Calculated Property
ΔvapH°	62.92	kJ/mol	Relay (... Calculated Property
IE	9.91	eV	Relay (... Calculated Property
log10WS	-2.48		Relay (... Calculated Property
logPoct/wat	2.128		Crippen Calculated Property
McVol	134.250	ml/mol	McGowan Calculated Property
Pc	2744.03	kPa	Joback Calculated Property
Inp	[1293.00; 1325.00]
Inp	1310.00		NIST
Inp	1293.00		NIST
Inp	1325.00		NIST
I	[1957.00; 1993.00]
I	1971.00		NIST
I	1993.00		NIST
I	1993.00		NIST
I	1989.00		NIST
I	1976.00		NIST
I	1985.00		NIST
I	1957.00		NIST
Tboil	513.74	K	Relay (... Calculated Property
Tc	678.98	K	Relay (... Calculated Property
Tfus	236.41	K	Relay (... Calculated Property
Vc	0.502	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[323.83; 413.48]	J/mol×K	[510.70; 718.10]
Cp,gas	323.83	J/mol×K	510.70	Joback Calculated Property
Cp,gas	340.60	J/mol×K	545.27	Joback Calculated Property
Cp,gas	356.64	J/mol×K	579.83	Joback Calculated Property
Cp,gas	371.95	J/mol×K	614.40	Joback Calculated Property
Cp,gas	386.53	J/mol×K	648.97	Joback Calculated Property
Cp,gas	400.37	J/mol×K	683.53	Joback Calculated Property
Cp,gas	413.48	J/mol×K	718.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to (Z)-whiskey lactone.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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