Chemical Properties of (3R,3aR,5R,6R,7aR)-3,6-Dimethyl-5-(prop-1-en-2-yl)-6-vinylhexahydrobenzofuran-2(3H)-one (CAS 66964-63-4)

InChI

InChI=1S/C15H22O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,10-13H,1-2,7-8H2,3-5H3/t10-,11-,12-,13-,15+/m0/s1

InChI Key

HHMGIPSZHRMYCD-MJDBTJCESA-N

Formula

C15H22O2

SMILES

C=CC1(C)CC2OC(=O)C(C)C2CC1C(=C)C

Molecular Weight¹

234.33

CAS

66964-63-4

• 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°	90.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-300.22	kJ/mol	Joback Calculated Property
ΔfusH°	25.11	kJ/mol	Joback Calculated Property
ΔvapH°	54.75	kJ/mol	Joback Calculated Property
log10WS	-3.61		Crippen Calculated Property
logPoct/wat	3.342		Crippen Calculated Property
McVol	199.330	ml/mol	McGowan Calculated Property
Pc	1954.41	kPa	Joback Calculated Property
Inp	[1835.50; 1835.50]
Inp	1835.50		NIST
Inp	1835.50		NIST
Tboil	643.13	K	Joback Calculated Property
Tc	872.16	K	Joback Calculated Property
Tfus	372.62	K	Joback Calculated Property
Vc	0.751	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[575.05; 692.00]	J/mol×K	[643.13; 872.16]
Cp,gas	575.05	J/mol×K	643.13	Joback Calculated Property
Cp,gas	597.18	J/mol×K	681.30	Joback Calculated Property
Cp,gas	618.07	J/mol×K	719.47	Joback Calculated Property
Cp,gas	637.86	J/mol×K	757.65	Joback Calculated Property
Cp,gas	656.69	J/mol×K	795.82	Joback Calculated Property
Cp,gas	674.69	J/mol×K	833.99	Joback Calculated Property
Cp,gas	692.00	J/mol×K	872.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3R,3aR,5R,6R,7aR)-3,6-Dimethyl-5-(prop-1-en-2-yl)-6-vinylhexahydrobenzofuran-2(3H)-one.

Sources

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

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