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_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.
• 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
ΔfG°	-221.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-494.46	kJ/mol	Joback Calculated Property
ΔfusH°	17.35	kJ/mol	Joback Calculated Property
ΔvapH°	64.10	kJ/mol	Joback Calculated Property
log10WS	-2.14		Crippen Calculated Property
logPoct/wat	1.368		Crippen Calculated Property
McVol	139.050	ml/mol	McGowan Calculated Property
Pc	3568.53	kPa	Joback 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
Tboil	650.80	K	Joback Calculated Property
Tc	872.95	K	Joback Calculated Property
Tfus	433.09	K	Joback Calculated Property
Vc	0.516	m3/kmol	Joback Calculated Property

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

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

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