Chemical Properties of methyl [3S-(3«alpha»,3a«alpha»,6«alpha»,8a«alpha»)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylate (CAS 18444-89-8)

InChI

InChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11-13H,1,5-9H2,2-4H3

InChI Key

DZVKVIGAEDEAIN-UHFFFAOYSA-N

Formula

C16H24O2

SMILES

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

Molecular Weight¹

248.36

CAS

18444-89-8

Other Names

• Methyl ziza-6(13)-en-12-oate

• 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°	20.16	kJ/mol	Joback Calculated Property
logPoct/wat	3.568		Crippen Calculated Property
McVol	206.860	ml/mol	McGowan Calculated Property
Inp	[1696.00; 1738.70]
Inp	1738.70		NIST
Inp	1696.00		NIST
Inp	1696.00		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	[274.31; 791.73]	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			-2.13030e+02
Coefficient B			2.31586e+00
Coefficient C			-2.18180e-03
Coefficient D			8.70700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	274.31	J/mol×K	273.00	Calculated Property
Cp,gas	371.75	J/mol×K	353.78	Calculated Property
Cp,gas	452.78	J/mol×K	434.56	Calculated Property
Cp,gas	520.15	J/mol×K	515.33	Calculated Property
Cp,gas	576.62	J/mol×K	596.11	Calculated Property
Cp,gas	624.93	J/mol×K	676.89	Calculated Property
Cp,gas	667.85	J/mol×K	757.67	Calculated Property
Cp,gas	708.11	J/mol×K	838.44	Calculated Property
Cp,gas	748.49	J/mol×K	919.22	Calculated Property
Cp,gas	791.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to methyl [3S-(3«alpha»,3a«alpha»,6«alpha»,8a«alpha»)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylate.

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

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