Chemical Properties of (3S,3aS,6R,7R,9aS)-6-Hydroxy-1,1,7-trimethyldecahydro-3a,7-methanocyclopenta[8]annulen-3-yl acetate (CAS 127156-28-9)

InChI

InChI=1S/C17H28O3/c1-11(18)20-14-9-15(2,3)12-5-7-16(4)10-17(12,14)8-6-13(16)19/h12-14,19H,5-10H2,1-4H3

InChI Key

BAANKNZYZUSIFA-UHFFFAOYSA-N

Formula

C17H28O3

SMILES

CC(=O)OC1CC(C)(C)C2CCC3(C)CC12CCC3O

Molecular Weight¹

280.40

CAS

127156-28-9

• 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°	-172.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-606.62	kJ/mol	Joback Calculated Property
ΔfusH°	19.09	kJ/mol	Joback Calculated Property
ΔvapH°	75.15	kJ/mol	Joback Calculated Property
log10WS	-4.01		Crippen Calculated Property
logPoct/wat	3.296		Crippen Calculated Property
McVol	231.120	ml/mol	McGowan Calculated Property
Pc	2045.61	kPa	Joback Calculated Property
Inp	[1982.20; 1982.20]
Inp	1982.20		NIST
Inp	1982.20		NIST
Tboil	776.57	K	Joback Calculated Property
Tc	993.74	K	Joback Calculated Property
Tfus	516.57	K	Joback Calculated Property
Vc	0.869	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[767.08; 904.50]	J/mol×K	[776.57; 993.74]
Cp,gas	767.08	J/mol×K	776.57	Joback Calculated Property
Cp,gas	788.49	J/mol×K	812.76	Joback Calculated Property
Cp,gas	810.06	J/mol×K	848.96	Joback Calculated Property
Cp,gas	832.12	J/mol×K	885.15	Joback Calculated Property
Cp,gas	854.99	J/mol×K	921.35	Joback Calculated Property
Cp,gas	879.01	J/mol×K	957.54	Joback Calculated Property
Cp,gas	904.50	J/mol×K	993.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3S,3aS,6R,7R,9aS)-6-Hydroxy-1,1,7-trimethyldecahydro-3a,7-methanocyclopenta[8]annulen-3-yl acetate.

Sources

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

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