Chemical Properties of methyl Z,Z,Z 11,14,17-eicosatrieneoate (CAS 62472-96-2)

InChI

InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4-,8-7-,11-10-

InChI Key

XQAVRBUXEPJVRC-YSTUJMKBSA-N

Formula

C21H36O2

SMILES

CCC=CCC=CCC=CCCCCCCCCCC(=O)OC

Molecular Weight¹

320.51

CAS

62472-96-2

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	0.7593		Relay (1.0) Calculated Property
ΔfH°gas	-596.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.12	kJ/mol	Joback Calculated Property
ΔvapH°	112.84	kJ/mol	Relay (1.0) Calculated Property
IE	8.47	eV	Relay (1.0) Calculated Property
log10WS	-6.22		Relay (1.0) Calculated Property
logPoct/wat	6.529		Crippen Calculated Property
McVol	301.290	ml/mol	McGowan Calculated Property
Pc	1058.95	kPa	Joback Calculated Property
Inp	[2305.10; 2305.10]
Inp	2305.10		NIST
Inp	2305.10		NIST
Tboil	598.92	K	Relay (1.0) Calculated Property
Tc	785.16	K	Relay (1.0) Calculated Property
Tfus	283.73	K	Relay (1.0) Calculated Property
Vc	1.068	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[889.38; 988.26]	J/mol×K	[750.78; 931.02]
Cp,gas	889.38	J/mol×K	750.78	Joback Calculated Property
Cp,gas	908.02	J/mol×K	780.82	Joback Calculated Property
Cp,gas	925.72	J/mol×K	810.86	Joback Calculated Property
Cp,gas	942.54	J/mol×K	840.90	Joback Calculated Property
Cp,gas	958.54	J/mol×K	870.94	Joback Calculated Property
Cp,gas	973.76	J/mol×K	900.98	Joback Calculated Property
Cp,gas	988.26	J/mol×K	931.02	Joback Calculated Property
η	[0.0000370; 0.0018293]	Pa×s	[353.52; 750.78]
η	0.0018293	Pa×s	353.52	Joback Calculated Property
η	0.0005718	Pa×s	419.73	Joback Calculated Property
η	0.0002454	Pa×s	485.94	Joback Calculated Property
η	0.0001290	Pa×s	552.15	Joback Calculated Property
η	0.0000778	Pa×s	618.36	Joback Calculated Property
η	0.0000518	Pa×s	684.57	Joback Calculated Property
η	0.0000370	Pa×s	750.78	Joback Calculated Property
ΔvapH	122.60	kJ/mol	298.15	the vaporization enthaplies and vapor pressures of a series of unstaurated fatty acid methyl esters by correlation gas chromatography

Similar Compounds

Find more compounds similar to methyl Z,Z,Z 11,14,17-eicosatrieneoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• the vaporization enthaplies and vapor pressures of a series of unstaurated fatty acid methyl esters by correlation gas chromatography
• Joback Method
• McGowan Method
• NIST Webbook

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