Chemical Properties of (3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid (CAS 16203-25-1)

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,1,4-8H2,2-3H3,(H,16,17)

InChI Key

IJGMVUXEZUEDJR-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

C=C1C2CCC(C(=O)O)C23CCC(C3)C1(C)C

Molecular Weight¹

234.33

CAS

16203-25-1

Other Names

• 1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-
• 1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, [3S-(3«alpha»,3a«alpha»,6«alpha»,8a«alpha»)]-
• 1H-3a«alpha»,6-Methanoazulene-3-carboxylic acid, 2,3«beta»,4,5,6«beta»,7,8,8a«alpha»-octahydro-7,7-dimethyl-8-methylene-
• Khusenic acid
• Vetivenic acid
• Zizanoic acid
• (+)-Zizanoic acid
• [3S-(3«alpha»,3a«alpha»,6«alpha»,8a«alpha»)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.34	kJ/mol	Joback Calculated Property
logPoct/wat	3.480		Crippen Calculated Property
McVol	192.770	ml/mol	McGowan Calculated Property
Inp	[1803.00; 1871.00]
Inp	1837.00		NIST
Inp	1811.00		NIST
Inp	1871.00		NIST
Inp	1812.00		NIST
Inp	1823.00		NIST
Inp	1803.00		NIST
Inp	1860.00		NIST
Inp	1837.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[250.38; 742.81]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.32930e+02
Coefficient B			2.32644e+00
Coefficient C			-2.29460e-03
Coefficient D			9.43900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	250.38	J/mol×K	273.00	Calculated Property
Cp,gas	344.72	J/mol×K	353.78	Calculated Property
Cp,gas	422.19	J/mol×K	434.56	Calculated Property
Cp,gas	485.77	J/mol×K	515.33	Calculated Property
Cp,gas	538.45	J/mol×K	596.11	Calculated Property
Cp,gas	583.21	J/mol×K	676.89	Calculated Property
Cp,gas	623.05	J/mol×K	757.67	Calculated Property
Cp,gas	660.93	J/mol×K	838.44	Calculated Property
Cp,gas	699.86	J/mol×K	919.22	Calculated Property
Cp,gas	742.81	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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