Chemical Properties of 4a«beta»,7«alpha»,7a«beta»-Nepetalactone

InChI

InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m1/s1

InChI Key

ZDKZHVNKFOXMND-FTLITQJKSA-N

Formula

C10H14O2

SMILES

CC1=COC(=O)C2C(C)CCC12

Molecular Weight¹

166.22

• 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).
• 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.
• 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
ΔfG°	-77.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-366.34	kJ/mol	Joback Calculated Property
ΔfusH°	21.02	kJ/mol	Joback Calculated Property
ΔvapH°	47.60	kJ/mol	Joback Calculated Property
log10WS	-2.28		Crippen Calculated Property
logPoct/wat	2.109		Crippen Calculated Property
McVol	133.180	ml/mol	McGowan Calculated Property
Pc	2989.32	kPa	Joback Calculated Property
Inp	[1352.00; 1400.00]
Inp	1398.00		NIST
Inp	1352.00		NIST
Inp	1400.00		NIST
Inp	1357.00		NIST
Inp	1352.00		NIST
Inp	1355.00		NIST
Inp	1360.00		NIST
Inp	1360.00		NIST
Inp	1352.00		NIST
Inp	1398.00		NIST
Tboil	548.73	K	Joback Calculated Property
Tc	780.29	K	Joback Calculated Property
Tfus	331.61	K	Joback Calculated Property
Vc	0.498	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[339.65; 433.65]	J/mol×K	[548.73; 780.29]
Cp,gas	339.65	J/mol×K	548.73	Joback Calculated Property
Cp,gas	357.85	J/mol×K	587.32	Joback Calculated Property
Cp,gas	375.01	J/mol×K	625.92	Joback Calculated Property
Cp,gas	391.16	J/mol×K	664.51	Joback Calculated Property
Cp,gas	406.31	J/mol×K	703.10	Joback Calculated Property
Cp,gas	420.46	J/mol×K	741.70	Joback Calculated Property
Cp,gas	433.65	J/mol×K	780.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4a«beta»,7«alpha»,7a«beta»-Nepetalactone.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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