Chemical Properties of Wine lactone, (3R, 3aS, 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-YIZRAAEISA-N

Formula

C10H14O2

SMILES

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

Molecular Weight¹

166.22

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[318.33; 402.52]	J/mol×K	[503.84; 709.82]
Cp,gas	318.33	J/mol×K	503.84	Joback Calculated Property
Cp,gas	334.63	J/mol×K	538.17	Joback Calculated Property
Cp,gas	349.97	J/mol×K	572.50	Joback Calculated Property
Cp,gas	364.39	J/mol×K	606.83	Joback Calculated Property
Cp,gas	377.93	J/mol×K	641.16	Joback Calculated Property
Cp,gas	390.62	J/mol×K	675.49	Joback Calculated Property
Cp,gas	402.52	J/mol×K	709.82	Joback Calculated Property
η	[0.0006928; 0.0013233]	Pa×s	[286.19; 503.84]
η	0.0013233	Pa×s	286.19	Joback Calculated Property
η	0.0011181	Pa×s	322.46	Joback Calculated Property
η	0.0009775	Pa×s	358.74	Joback Calculated Property
η	0.0008759	Pa×s	395.01	Joback Calculated Property
η	0.0007994	Pa×s	431.29	Joback Calculated Property
η	0.0007401	Pa×s	467.56	Joback Calculated Property
η	0.0006928	Pa×s	503.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to Wine lactone, (3R, 3aS, 7aR).

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

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