Chemical Properties of (3S,3aS,6R,7R,9aS)-1,1,7-Trimethyldecahydro-3a,7-methanocyclopenta[8]annulene-3,6-diol (CAS 2649-64-1)

InChI

InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3

InChI Key

BWXJQHJHGMZLBT-UHFFFAOYSA-N

Formula

C15H26O2

SMILES

CC1(C)CC(O)C23CCC(O)C(C)(CCC12)C3

Molecular Weight¹

238.37

CAS

2649-64-1

• 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°	-91.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-472.77	kJ/mol	Joback Calculated Property
ΔfusH°	15.21	kJ/mol	Joback Calculated Property
ΔvapH°	78.22	kJ/mol	Joback Calculated Property
log10WS	-3.57		Crippen Calculated Property
logPoct/wat	2.725		Crippen Calculated Property
McVol	201.370	ml/mol	McGowan Calculated Property
Pc	2568.89	kPa	Joback Calculated Property
Inp	[1885.20; 1885.20]
Inp	1885.20		NIST
Inp	1885.20		NIST
Tboil	746.70	K	Joback Calculated Property
Tc	953.16	K	Joback Calculated Property
Tfus	482.69	K	Joback Calculated Property
Vc	0.751	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[667.30; 785.05]	J/mol×K	[746.70; 953.16]
Cp,gas	667.30	J/mol×K	746.70	Joback Calculated Property
Cp,gas	685.84	J/mol×K	781.11	Joback Calculated Property
Cp,gas	704.43	J/mol×K	815.52	Joback Calculated Property
Cp,gas	723.35	J/mol×K	849.93	Joback Calculated Property
Cp,gas	742.89	J/mol×K	884.34	Joback Calculated Property
Cp,gas	763.36	J/mol×K	918.75	Joback Calculated Property
Cp,gas	785.05	J/mol×K	953.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3S,3aS,6R,7R,9aS)-1,1,7-Trimethyldecahydro-3a,7-methanocyclopenta[8]annulene-3,6-diol.

Sources

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

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