Chemical Properties of 9,12,15-Octadecatrienoic acid, ethyl ester, (Z,Z,Z)- (CAS 1191-41-9)

InChI

InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-

InChI Key

JYYFMIOPGOFNPK-AGRJPVHOSA-N

Formula

C20H34O2

SMILES

CCC=CCC=CCC=CCCCCCCCC(=O)OCC

Molecular Weight¹

306.48

CAS

1191-41-9

Other Names

• Linolenic acid, ethyl ester
• Ethyl cis,cis,cis-9,12,15-octadecatrienoate
• Ethyl linolenate
• Ethyl «alpha»-linolenate
• Ethyl (Z,Z,Z)-9,12,15-octadecatrienoate
• 9,12,15-Octadecatrienoic acid, ethyl ester, (9Z,12Z,15Z)-
• ethyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate

• 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.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.7185		Relay (1.0) Calculated Property
ΔfH°gas	-585.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.53	kJ/mol	Joback Calculated Property
ΔvapH°	102.95	kJ/mol	Relay (1.0) Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
log10WS	-5.73		Relay (1.0) Calculated Property
logPoct/wat	6.139		Crippen Calculated Property
McVol	287.200	ml/mol	McGowan Calculated Property
Pc	1128.35	kPa	Joback Calculated Property
Inp	[2145.00; 2215.00]
Inp	2173.00		NIST
Inp	2198.00		NIST
Inp	2169.00		NIST
Inp	2166.00		NIST
Inp	2145.00		NIST
Inp	2145.00		NIST
Inp	2155.00		NIST
Inp	2153.00		NIST
Inp	2145.00		NIST
Inp	Outlier 2215.00		NIST
Inp	2159.00		NIST
Inp	Outlier 2214.00		NIST
Inp	2185.00		NIST
Inp	2178.00		NIST
Inp	2169.00		NIST
Inp	2165.00		NIST
Inp	2155.00		NIST
Inp	2146.00		NIST
Inp	2173.00		NIST
Inp	2145.00		NIST
Ip	[2542.00; 2621.00]
Ip	2567.00		NIST
Ip	2591.00		NIST
Ip	2579.00		NIST
Ip	Outlier 2542.00		NIST
Ip	2555.00		NIST
Ip	2596.00		NIST
Ip	2596.00		NIST
Ip	2621.00		NIST
Ip	2578.00		NIST
Ip	2590.00		NIST
Ip	2613.00		NIST
Ip	2613.00		NIST
Ip	2567.00		NIST
Ip	2596.00		NIST
Ip	2621.00		NIST
Tboil	592.09	K	Relay (1.0) Calculated Property
Tc	770.85	K	Relay (1.0) Calculated Property
Tfus	267.15	K	Relay (1.0) Calculated Property
Vc	1.016	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

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[404.09; 967.51]	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			-3.24290e+01
Coefficient B			1.90904e+00
Coefficient C			-1.22100e-03
Coefficient D			3.11900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	404.09	J/mol×K	273.00	Calculated Property
Cp,gas	503.94	J/mol×K	353.78	Calculated Property
Cp,gas	592.18	J/mol×K	434.56	Calculated Property
Cp,gas	669.79	J/mol×K	515.33	Calculated Property
Cp,gas	737.76	J/mol×K	596.11	Calculated Property
Cp,gas	797.07	J/mol×K	676.89	Calculated Property
Cp,gas	848.72	J/mol×K	757.67	Calculated Property
Cp,gas	893.68	J/mol×K	838.44	Calculated Property
Cp,gas	932.95	J/mol×K	919.22	Calculated Property
Cp,gas	967.51	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020665; 0.0000700]	Pa×s	[342.25; 635.17]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.35218e+01
Coefficient B			2.51208e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			342.25
Temperature range, max.			635.17
η	0.0020665	Pa×s	342.25	Calculated Property
η	0.0010925	Pa×s	374.80	Calculated Property
η	0.0006395	Pa×s	407.34	Calculated Property
η	0.0004052	Pa×s	439.89	Calculated Property
η	0.0002734	Pa×s	472.44	Calculated Property
η	0.0001941	Pa×s	504.99	Calculated Property
η	0.0001436	Pa×s	537.53	Calculated Property
η	0.0001100	Pa×s	570.08	Calculated Property
η	0.0000867	Pa×s	602.63	Calculated Property
η	0.0000700	Pa×s	635.17	Calculated Property

Similar Compounds

Find more compounds similar to 9,12,15-Octadecatrienoic acid, ethyl ester, (Z,Z,Z)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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