Chemical Properties of (3R,3aR,4aS,5R,9aS)-3,5,8-Trimethyl-3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one (CAS 66873-38-9)

InChI

InChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h8,10,12-14H,4-7H2,1-3H3

InChI Key

LGGWYHIMEGQREQ-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

CC1=C2CCC(C)C2CC2C(C1)OC(=O)C2C

Molecular Weight¹

234.33

CAS

66873-38-9

• 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.
• 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	0.4201		Relay (1.0) Calculated Property
ΔfG°	-4.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-396.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.69	kJ/mol	Joback Calculated Property
ΔvapH°	86.60	kJ/mol	Relay (1.0) Calculated Property
IE	8.51	eV	Relay (1.0) Calculated Property
log10WS	-3.73		Relay (1.0) Calculated Property
logPoct/wat	3.320		Crippen Calculated Property
McVol	192.770	ml/mol	McGowan Calculated Property
Pc	2062.36	kPa	Joback Calculated Property
Inp	[1899.00; 1918.30]
Inp	1918.30		NIST
Inp	1899.00		NIST
Inp	1899.00		NIST
Inp	1918.30		NIST
Tboil	588.73	K	Relay (1.0) Calculated Property
Tc	823.90	K	Relay (1.0) Calculated Property
Tfus	397.43	K	Relay (1.0) Calculated Property
Vc	0.690	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[589.32; 702.67]	J/mol×K	[674.45; 908.22]
Cp,gas	589.32	J/mol×K	674.45	Joback Calculated Property
Cp,gas	611.80	J/mol×K	713.41	Joback Calculated Property
Cp,gas	632.78	J/mol×K	752.37	Joback Calculated Property
Cp,gas	652.31	J/mol×K	791.34	Joback Calculated Property
Cp,gas	670.44	J/mol×K	830.30	Joback Calculated Property
Cp,gas	687.21	J/mol×K	869.26	Joback Calculated Property
Cp,gas	702.67	J/mol×K	908.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3R,3aR,4aS,5R,9aS)-3,5,8-Trimethyl-3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one.

Sources

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

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