Chemical Properties of (6R)-7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one (CAS 213969-56-3)

InChI

InChI=1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3

InChI Key

LBNWZGLSMCTAQB-UHFFFAOYSA-N

Formula

C10H14O3

SMILES

CC1=C2CCC(C)CC2(O)OC1=O

Molecular Weight¹

182.22

CAS

213969-56-3

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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

Property	Value	Unit	Source
ΔfusH°	17.35	kJ/mol	Joback Calculated Property
logPoct/wat	1.368		Crippen Calculated Property
McVol	139.050	ml/mol	McGowan Calculated Property
Inp	[1566.80; 1566.80]
Inp	1566.80		NIST
Inp	1566.80		NIST
I	[2900.00; 2900.00]
I	2900.00		NIST
I	2900.00		NIST

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	[392.05; 467.59]	J/mol×K	[650.80; 872.95]
Cp,gas	392.05	J/mol×K	650.80	Joback Calculated Property
Cp,gas	405.94	J/mol×K	687.83	Joback Calculated Property
Cp,gas	419.16	J/mol×K	724.85	Joback Calculated Property
Cp,gas	431.83	J/mol×K	761.88	Joback Calculated Property
Cp,gas	444.05	J/mol×K	798.90	Joback Calculated Property
Cp,gas	455.94	J/mol×K	835.93	Joback Calculated Property
Cp,gas	467.59	J/mol×K	872.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to (6R)-7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one.

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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