Chemical Properties of Octadecanoic acid, ethyl ester (CAS 111-61-5)

InChI

InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3

InChI Key

MVLVMROFTAUDAG-UHFFFAOYSA-N

Formula

C20H40O2

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC

Molecular Weight¹

312.53

CAS

111-61-5

Other Names

• ETHYL ESTER
• Ethyl n-octadecanoate
• Ethyl ocatadecanoate
• Ethyl octadecanoate (Ethyl stearate)
• Octadecanoic acid ethyl ester
• Radia 7185
• STEARIC ACID
• ethyl octadecanoate
• ethyl stearate
• stearic acid, ethyl ester

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• 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	0.9408		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔcH°solid	-12602.20 ± 1.80	kJ/mol	NIST
ΔfG°	-192.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-780.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.92	kJ/mol	Joback Calculated Property
ΔvapH°	104.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.75	eV	Relay (1.0) Calculated Property
log10WS	-7.03		Relay (1.0) Calculated Property
logPoct/wat	6.811		Crippen Calculated Property
McVol	300.100	ml/mol	McGowan Calculated Property
Pc	1198.10	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[2171.00; 2207.00]
Inp	2175.00		NIST
Inp	2179.00		NIST
Inp	2183.00		NIST
Inp	2171.00		NIST
Inp	2180.00		NIST
Inp	2194.00		NIST
Inp	2190.00		NIST
Inp	2193.00		NIST
Inp	2195.00		NIST
Inp	2194.00		NIST
Inp	2181.00		NIST
Inp	2194.00		NIST
Inp	2202.00		NIST
Inp	2177.00		NIST
Inp	2175.00		NIST
Inp	2197.00		NIST
Inp	2199.00		NIST
Inp	2178.00		NIST
Inp	2192.00		NIST
Inp	2197.00		NIST
Inp	2190.00		NIST
Inp	2194.00		NIST
Inp	2188.00		NIST
Inp	2189.00		NIST
Inp	2196.00		NIST
Inp	2181.00		NIST
Inp	2181.00		NIST
Inp	2174.00		NIST
Inp	2192.00		NIST
Inp	2197.00		NIST
Inp	2200.00		NIST
Inp	2196.00		NIST
Inp	2191.00		NIST
Inp	2195.00		NIST
Inp	2184.00		NIST
Inp	2180.00		NIST
Inp	2195.00		NIST
Inp	2195.00		NIST
Inp	2207.00		NIST
Inp	2175.00		NIST
Inp	2180.00		NIST
Inp	2192.00		NIST
Inp	2195.00		NIST
Inp	2207.00		NIST
Ip	[2409.00; 2483.00]
Ip	2467.00		NIST
Ip	2446.00		NIST
Ip	2444.00		NIST
Ip	2459.00		NIST
Ip	2458.00		NIST
Ip	2467.00		NIST
Ip	2429.00		NIST
Ip	2442.00		NIST
Ip	2425.00		NIST
Ip	2450.00		NIST
Ip	2458.00		NIST
Ip	2424.00		NIST
Ip	2451.00		NIST
Ip	2458.00		NIST
Ip	2455.00		NIST
Ip	2467.00		NIST
Ip	2409.00		NIST
Ip	2416.00		NIST
Ip	2483.00		NIST
Ip	2464.00		NIST
Ip	2430.00		NIST
Ip	2467.00		NIST
Ip	2409.00		NIST
Tboil	591.31	K	Relay (1.0) Calculated Property
Tc	781.54	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	[304.05; 307.40]	K
Tfus	307.40	K	Solid-liquid equilibrium in ternary mixtures of ethyl laurate, ethyl palmitate and ethyl stearate
Tfus	307.40	K	Influence of Additives (Isoamyl Laurate or Isoamyl Nonanoate) in the Solid-Liquid Equilibrium of Fatty Acid Ethyl Esters
Tfus	307.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	307.20 ± 2.00	K	NIST
Tfus	306.90 ± 0.50	K	NIST
Tfus	304.05 ± 0.40	K	NIST
Tfus	306.55 ± 0.30	K	NIST
Tfus	304.30 ± 1.50	K	NIST
Vc	1.167	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
η	[0.0019777; 0.0050823]	Pa×s	[313.15; 363.15]
η	0.0050823	Pa×s	313.15	Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
η	0.0045285	Pa×s	318.15	Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
η	0.0040574	Pa×s	323.15	Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
η	0.0036535	Pa×s	328.15	Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
η	0.0033073	Pa×s	333.15	Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
η	0.0030072	Pa×s	338.15	Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
η	0.0027439	Pa×s	343.15	Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
η	0.0025153	Pa×s	348.15	Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
η	0.0023132	Pa×s	353.15	Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
η	0.0021355	Pa×s	358.15	Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
η	0.0019777	Pa×s	363.15	Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
ΔfusH	59.83	kJ/mol	307.00	NIST
ΔsubH	161.40	kJ/mol	301.50	NIST
ΔvapH	[92.20; 111.90]	kJ/mol	[298.00; 461.50]
ΔvapH	109.30	kJ/mol	298.00	A Comparison of Results by Correlation Gas Chromatography with Another Gas Chromatographic Retention Time Technique. The Effects of Retention Time Coincidence on Vaporization Enthalpy and Vapor Pressure
ΔvapH	106.80	kJ/mol	319.00	NIST
ΔvapH	92.20	kJ/mol	373.00	Express thermo-gravimetric method for the vaporization enthalpies appraisal for very low volatile molecular and ionic compounds.
ΔvapH	111.90	kJ/mol	461.50	NIST
Pvap	[1.33; 9.33]	kPa	[490.97; 533.97]
Pvap	1.33	kPa	490.97	Determination of the vapor pressure of ethyl esters by Differential Scanning Calorimetry
Pvap	2.67	kPa	505.55	Determination of the vapor pressure of ethyl esters by Differential Scanning Calorimetry
Pvap	4.00	kPa	512.98	Determination of the vapor pressure of ethyl esters by Differential Scanning Calorimetry
Pvap	5.33	kPa	520.56	Determination of the vapor pressure of ethyl esters by Differential Scanning Calorimetry
Pvap	5.33	kPa	520.56	Vapor liquid equilibrium of fatty acid ethyl esters determined using DSC
Pvap	6.67	kPa	524.45	Determination of the vapor pressure of ethyl esters by Differential Scanning Calorimetry
Pvap	8.00	kPa	525.78	Determination of the vapor pressure of ethyl esters by Differential Scanning Calorimetry
Pvap	9.33	kPa	533.97	Determination of the vapor pressure of ethyl esters by Differential Scanning Calorimetry
n0	1.43600		313.15	(Vapor + liquid) equilibrium for the binary systems {water + glycerol} and {ethanol + glycerol, ethyl stearate, and ethyl palmitate} at low pressures

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[472.20; 487.20]	K	[1.30; 2.00]
Tboilr	472.20	K	1.30	NIST
Tboilr	487.20	K	2.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[446.09; 1059.26]	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			1.01170e+01
Coefficient B			1.84904e+00
Coefficient C			-9.69600e-04
Coefficient D			1.69700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	446.09	J/mol×K	273.00	Calculated Property
Cp,gas	550.43	J/mol×K	353.78	Calculated Property
Cp,gas	644.46	J/mol×K	434.56	Calculated Property
Cp,gas	728.72	J/mol×K	515.33	Calculated Property
Cp,gas	803.75	J/mol×K	596.11	Calculated Property
Cp,gas	870.09	J/mol×K	676.89	Calculated Property
Cp,gas	928.28	J/mol×K	757.67	Calculated Property
Cp,gas	978.84	J/mol×K	838.44	Calculated Property
Cp,gas	1022.32	J/mol×K	919.22	Calculated Property
Cp,gas	1059.26	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[517.80; 648.64]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			2.02510e+01
Coefficient B			-7.76715e+03
Coefficient C			-1.28730e+02
Temperature range, min.			517.80
Temperature range, max.			648.64
Pvap	1.33	kPa	517.80	Calculated Property
Pvap	2.74	kPa	532.34	Calculated Property
Pvap	5.34	kPa	546.88	Calculated Property
Pvap	9.97	kPa	561.41	Calculated Property
Pvap	17.88	kPa	575.95	Calculated Property
Pvap	30.88	kPa	590.49	Calculated Property
Pvap	51.61	kPa	605.03	Calculated Property
Pvap	83.65	kPa	619.56	Calculated Property
Pvap	131.87	kPa	634.10	Calculated Property
Pvap	202.67	kPa	648.64	Calculated Property
Pvap	[1.87e-06; 1.81e-05]	kPa	[310.15; 328.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			2.81930e+01
Coefficient B			-1.28428e+04
Coefficient C			4.76766e-03
Coefficient D			-8.25160e-09
Coefficient E			0.00000e+00
Temperature range, min.			310.15
Temperature range, max.			328.15
Pvap	1.87e-06	kPa	310.15	Calculated Property
Pvap	2.44e-06	kPa	312.15	Calculated Property
Pvap	3.17e-06	kPa	314.15	Calculated Property
Pvap	4.11e-06	kPa	316.15	Calculated Property
Pvap	5.30e-06	kPa	318.15	Calculated Property
Pvap	6.82e-06	kPa	320.15	Calculated Property
Pvap	8.75e-06	kPa	322.15	Calculated Property
Pvap	1.12e-05	kPa	324.15	Calculated Property
Pvap	1.43e-05	kPa	326.15	Calculated Property
Pvap	1.81e-05	kPa	328.15	Calculated Property

Similar Compounds

Find more compounds similar to Octadecanoic acid, ethyl ester.

Mixtures

• Ethanol + Octadecanoic acid, ethyl ester
• Dodecanoic acid, ethyl ester + Octadecanoic acid, ethyl ester
• Hexadecanoic acid, ethyl ester + Octadecanoic acid, ethyl ester
• Dodecanoic acid, ethyl ester + Hexadecanoic acid, ethyl ester + Octadecanoic acid, ethyl ester
• Ethanol + Octadecanoic acid, ethyl ester + Glycerin
• Octadecanoic acid, ethyl ester + Nonanoic acid, 3-methylbutyl ester
• Isoamyl laurate + Octadecanoic acid, ethyl ester

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Solid-liquid equilibrium in ternary mixtures of ethyl laurate, ethyl palmitate and ethyl stearate
• Determination of the vapor pressure of ethyl esters by Differential Scanning Calorimetry
• (Vapor + liquid) equilibrium for the binary systems {water + glycerol} and {ethanol + glycerol, ethyl stearate, and ethyl palmitate} at low pressures
• (Liquid + liquid) equilibrium for the system {ethyl stearate(1) + ethanol(2) + glycerol(3)}
• Vapor liquid equilibrium of fatty acid ethyl esters determined using DSC
• Express thermo-gravimetric method for the vaporization enthalpies appraisal for very low volatile molecular and ionic compounds.
• A Comparison of Results by Correlation Gas Chromatography with Another Gas Chromatographic Retention Time Technique. The Effects of Retention Time Coincidence on Vaporization Enthalpy and Vapor Pressure
• Influence of Additives (Isoamyl Laurate or Isoamyl Nonanoate) in the Solid-Liquid Equilibrium of Fatty Acid Ethyl Esters
• Densities and Viscosities of Fatty Acid Methyl and Ethyl Esters
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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