Chemical Properties of Docosanoic acid, methyl ester (CAS 929-77-1)

InChI

InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3

InChI Key

QSQLTHHMFHEFIY-UHFFFAOYSA-N

Formula

C23H46O2

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC

Molecular Weight¹

354.61

CAS

929-77-1

Other Names

• 22:0, Me ester
• Kemester 9022
• Methyl behenoate
• behenic acid, methyl ester
• methyl behenate
• methyl docosanoate
• n-Docosanoic acid methyl 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_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).
• 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	1.0683		Relay (1.0) Calculated Property
ΔcH°solid	-14565.00 ± 0.40	kJ/mol	NIST
ΔfG°	-167.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-830.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.69	kJ/mol	Joback Calculated Property
ΔvapH°	[126.00; 126.10]	kJ/mol
ΔvapH°	126.00 ± 0.30	kJ/mol	NIST
ΔvapH°	126.10 ± 2.50	kJ/mol	NIST
ΔvapH°	126.10	kJ/mol	NIST
IE	9.96	eV	Relay (1.0) Calculated Property
log10WS	-8.02		Relay (1.0) Calculated Property
logPoct/wat	7.981		Crippen Calculated Property
McVol	342.370	ml/mol	McGowan Calculated Property
Pc	854.46	kPa	Joback Calculated Property
Inp	[404.49; 2538.00]
Inp	2491.40		NIST
Inp	2492.50		NIST
Inp	2493.60		NIST
Inp	2494.70		NIST
Inp	2495.90		NIST
Inp	2497.10		NIST
Inp	2498.30		NIST
Inp	2513.00		NIST
Inp	2515.00		NIST
Inp	2515.00		NIST
Inp	2530.00		NIST
Inp	2531.00		NIST
Inp	2502.00		NIST
Inp	2511.00		NIST
Inp	2512.00		NIST
Inp	2510.00		NIST
Inp	2531.00		NIST
Inp	2517.00		NIST
Inp	2527.50		NIST
Inp	2528.80		NIST
Inp	2512.00		NIST
Inp	2517.00		NIST
Inp	2530.00		NIST
Inp	2511.00		NIST
Inp	2538.00		NIST
Inp	2531.00		NIST
Inp	2504.00		NIST
Inp	2511.00		NIST
Inp	2514.00		NIST
Inp	2492.00		NIST
Inp	2509.00		NIST
Inp	2524.00		NIST
Inp	2511.00		NIST
Inp	Outlier 419.20		NIST
Inp	Outlier 420.50		NIST
Inp	Outlier 420.60		NIST
Inp	Outlier 404.49		NIST
Inp	2527.50		NIST
Tboil	608.61	K	Relay (1.0) Calculated Property
Tc	800.85	K	Relay (1.0) Calculated Property
Tfus	327.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	1.352	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
η	[0.0023169; 0.0047493]	Pa×s	[333.15; 373.15]
η	0.0047493	Pa×s	333.15	Densities and Viscosities of Minority Fatty Acid Methyl and Ethyl Esters Present in Biodiesel
η	0.0042736	Pa×s	338.15	Densities and Viscosities of Minority Fatty Acid Methyl and Ethyl Esters Present in Biodiesel
η	0.0038657	Pa×s	343.15	Densities and Viscosities of Minority Fatty Acid Methyl and Ethyl Esters Present in Biodiesel
η	0.0035133	Pa×s	348.15	Densities and Viscosities of Minority Fatty Acid Methyl and Ethyl Esters Present in Biodiesel
η	0.0032066	Pa×s	353.15	Densities and Viscosities of Minority Fatty Acid Methyl and Ethyl Esters Present in Biodiesel
η	0.0029392	Pa×s	358.15	Densities and Viscosities of Minority Fatty Acid Methyl and Ethyl Esters Present in Biodiesel
η	0.0027087	Pa×s	363.15	Densities and Viscosities of Minority Fatty Acid Methyl and Ethyl Esters Present in Biodiesel
η	0.0025020	Pa×s	368.15	Densities and Viscosities of Minority Fatty Acid Methyl and Ethyl Esters Present in Biodiesel
η	0.0023169	Pa×s	373.15	Densities and Viscosities of Minority Fatty Acid Methyl and Ethyl Esters Present in Biodiesel
ΔfusH	[29.20; 83.50]	kJ/mol	[324.99; 327.20]
ΔfusH	29.20	kJ/mol	324.99	NIST
ΔfusH	82.30	kJ/mol	325.00	NIST
ΔfusH	83.50	kJ/mol	327.20	NIST
ΔfusH	82.30	kJ/mol	327.20	NIST
ΔvapH	[81.00; 127.50]	kJ/mol	[298.15; 503.00]
ΔvapH	127.50	kJ/mol	298.15	the vaporization enthaplies and vapor pressures of a series of unstaurated fatty acid methyl esters by correlation gas chromatography
ΔvapH	81.00	kJ/mol	498.00	NIST
ΔvapH	98.20	kJ/mol	503.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[509.74; 1214.03]	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			7.39000e+00
Coefficient B			2.13404e+00
Coefficient C			-1.13280e-03
Coefficient D			2.05400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	509.74	J/mol×K	273.00	Calculated Property
Cp,gas	629.68	J/mol×K	353.78	Calculated Property
Cp,gas	737.69	J/mol×K	434.56	Calculated Property
Cp,gas	834.41	J/mol×K	515.33	Calculated Property
Cp,gas	920.49	J/mol×K	596.11	Calculated Property
Cp,gas	996.58	J/mol×K	676.89	Calculated Property
Cp,gas	1063.32	J/mol×K	757.67	Calculated Property
Cp,gas	1121.38	J/mol×K	838.44	Calculated Property
Cp,gas	1171.40	J/mol×K	919.22	Calculated Property
Cp,gas	1214.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[574.33; 678.28]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			2.53807e+01
Coefficient B			-1.04203e+04
Coefficient C			-1.59063e+02
Temperature range, min.			574.33
Temperature range, max.			678.28
Pvap	1.33	kPa	574.33	Calculated Property
Pvap	2.63	kPa	585.88	Calculated Property
Pvap	5.00	kPa	597.43	Calculated Property
Pvap	9.21	kPa	608.98	Calculated Property
Pvap	16.44	kPa	620.53	Calculated Property
Pvap	28.54	kPa	632.08	Calculated Property
Pvap	48.25	kPa	643.63	Calculated Property
Pvap	79.60	kPa	655.18	Calculated Property
Pvap	128.36	kPa	666.73	Calculated Property
Pvap	202.65	kPa	678.28	Calculated Property

Similar Compounds

Find more compounds similar to Docosanoic acid, methyl ester.

Mixtures

• Ethane + Docosanoic acid, methyl ester

Sources

• 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).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Phase behaviour of high molecular mass methyl esters in supercritical ethane
• the vaporization enthaplies and vapor pressures of a series of unstaurated fatty acid methyl esters by correlation gas chromatography
• Densities and Viscosities of Minority Fatty Acid Methyl and Ethyl Esters Present in Biodiesel
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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