Chemical Properties of (3S,3aS,6R)-7,7,8-Trimethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene-3-carboxylic acid (CAS 16202-79-2)

InChI

InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10,12H,4-8H2,1-3H3,(H,16,17)

InChI Key

DHPMFKAJSXGYDJ-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

CC1=C2CCC(C(=O)O)C23CCC(C3)C1(C)C

Molecular Weight¹

234.33

CAS

16202-79-2

Other Names

• 1H-3a,6-Methanoazulene-3-carboxylic acid, 2,3,4,5,6,7-hexahydro-7,7,8-trimethyl-, (3S,3aS,6R)-
• 1H-3a,6-Methanoazulene-3-carboxylic acid, 2,3,4,5,6,7-hexahydro-7,7,8-trimethyl-, [3S-(3«alpha»,3a«alpha»,6«alpha»)]-
• 1H-3a«alpha»,6-Methanoazulene-3-carboxylic acid, 2,3«beta»,4,5,6«beta»,7-hexahydro-7,7,8-trimethyl-
• Isokhusenic acid
• Isozizanoic acid

• 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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[592.90; 694.52]	J/mol×K	[722.34; 938.29]
Cp,gas	592.90	J/mol×K	722.34	Joback Calculated Property
Cp,gas	609.76	J/mol×K	758.33	Joback Calculated Property
Cp,gas	626.31	J/mol×K	794.32	Joback Calculated Property
Cp,gas	642.80	J/mol×K	830.31	Joback Calculated Property
Cp,gas	659.49	J/mol×K	866.31	Joback Calculated Property
Cp,gas	676.65	J/mol×K	902.30	Joback Calculated Property
Cp,gas	694.52	J/mol×K	938.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3S,3aS,6R)-7,7,8-Trimethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene-3-carboxylic acid.

Sources

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

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