Chemical Properties of Wine lactone, (3R, 3aR, 7aR)

InChI

InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3/t7-,8-,9+/m0/s1

InChI Key

NQWBFQXRASPNLB-XHNCKOQMSA-N

Formula

C10H14O2

SMILES

CC1=CC2OC(=O)C(C)C2CC1

Molecular Weight¹

166.22

• 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	0.3582		Relay (... Calculated Property
ΔfG°	-77.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-354.56	kJ/mol	Relay (... Calculated Property
ΔfusH°	21.02	kJ/mol	Joback Calculated Property
ΔvapH°	68.50	kJ/mol	Relay (... Calculated Property
IE	9.16	eV	Relay (... Calculated Property
log10WS	-2.44		Relay (... Calculated Property
logPoct/wat	1.904		Crippen Calculated Property
McVol	133.180	ml/mol	McGowan Calculated Property
Pc	2989.32	kPa	Joback Calculated Property
Inp	[1422.00; 1422.00]
Inp	1422.00		NIST
Inp	1422.00		NIST
I	[2129.00; 2129.00]
I	2129.00		NIST
I	2129.00		NIST
Tboil	517.92	K	Relay (... Calculated Property
Tc	726.89	K	Relay (... Calculated Property
Tfus	332.62	K	Relay (... Calculated Property
Vc	0.466	m3/kmol	Relay (... 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 Wine lactone, (3R, 3aR, 7aR).

Sources

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

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