Chemical Properties of Cyclopenta[c]pyran-1(3H)-one, hexahydro-4,7-dimethyl-, (4«alpha»,4a«alpha»,7«alpha»,7a«alpha»)- (CAS 17672-96-7)

InChI

InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1

InChI Key

LSRNBGXEEKNZHN-HXFLIBJXSA-N

Formula

C10H16O2

SMILES

CC1COC(=O)C2C(C)CCC12

Molecular Weight¹

168.23

CAS

17672-96-7

Other Names

• Cyclopenta[c]pyran-1(3H)-one, hexahydro-4«alpha»,7«alpha»-dimethyl-
• «alpha»-Dihydronepetalactone
• Isodihydronepetalactone
• Isonepetalactone, dihydro-
• Nepetalactone, «alpha»-dihydro-
• Nepetalactone, isodihydro-
• 4«alpha»,7«alpha»-Dimethylhexahydrocyclopenta[c]pyran-1(3H)-one
• 3,4«alpha»-dihydro-4a«alpha»,7«alpha»,7a«alpha»-Nepetalactone
• Dihydronepetalactone

• 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	0.3878		Relay (... Calculated Property
ΔfG°	-105.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-434.86	kJ/mol	Relay (... Calculated Property
ΔfusH°	21.26	kJ/mol	Joback Calculated Property
ΔvapH°	66.42	kJ/mol	Relay (... Calculated Property
IE	9.47	eV	Relay (... Calculated Property
log10WS	-2.92		Relay (... Calculated Property
logPoct/wat	1.842		Crippen Calculated Property
McVol	137.480	ml/mol	McGowan Calculated Property
Pc	2820.33	kPa	Joback Calculated Property
Inp	[1369.00; 1430.00]
Inp	1430.00		NIST
Inp	1414.00		NIST
Inp	1414.00		NIST
Inp	1393.00		NIST
Inp	1370.00		NIST
Inp	1397.00		NIST
Inp	1369.00		NIST
I	[1992.00; 1992.00]
I	1992.00		NIST
I	1992.00		NIST
Tboil	526.74	K	Relay (... Calculated Property
Tc	750.66	K	Relay (... Calculated Property
Tfus	333.68	K	Relay (... Calculated Property
Vc	0.477	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[358.98; 464.00]	J/mol×K	[539.92; 767.98]
Cp,gas	358.98	J/mol×K	539.92	Joback Calculated Property
Cp,gas	379.23	J/mol×K	577.93	Joback Calculated Property
Cp,gas	398.36	J/mol×K	615.94	Joback Calculated Property
Cp,gas	416.39	J/mol×K	653.95	Joback Calculated Property
Cp,gas	433.33	J/mol×K	691.96	Joback Calculated Property
Cp,gas	449.20	J/mol×K	729.97	Joback Calculated Property
Cp,gas	464.00	J/mol×K	767.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cyclopenta[c]pyran-1(3H)-one, hexahydro-4,7-dimethyl-, (4«alpha»,4a«alpha»,7«alpha»,7a«alpha»)-.

Sources

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

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