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

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.4066		Relay (1.0) Calculated Property
ΔfG°	34.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-404.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.57	kJ/mol	Joback Calculated Property
ΔvapH°	80.24	kJ/mol	Relay (1.0) Calculated Property
IE	8.94	eV	Relay (1.0) Calculated Property
log10WS	-4.18		Relay (1.0) Calculated Property
logPoct/wat	3.568		Crippen Calculated Property
McVol	206.860	ml/mol	McGowan Calculated Property
Pc	2019.95	kPa	Joback Calculated Property
Inp	[1696.00; 1738.70]
Inp	1738.70		NIST
Inp	1696.00		NIST
Inp	1696.00		NIST
Tboil	553.77	K	Relay (1.0) Calculated Property
Tc	820.21	K	Relay (1.0) Calculated Property
Tfus	398.98	K	Relay (1.0) Calculated Property
Vc	0.717	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[612.62; 729.26]	J/mol×K	[660.83; 885.02]
Cp,gas	612.62	J/mol×K	660.83	Joback Calculated Property
Cp,gas	633.51	J/mol×K	698.19	Joback Calculated Property
Cp,gas	653.46	J/mol×K	735.56	Joback Calculated Property
Cp,gas	672.74	J/mol×K	772.92	Joback Calculated Property
Cp,gas	691.62	J/mol×K	810.29	Joback Calculated Property
Cp,gas	710.37	J/mol×K	847.65	Joback Calculated Property
Cp,gas	729.26	J/mol×K	885.02	Joback 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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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