Chemical Properties of Heneicosanoic acid, methyl ester (CAS 6064-90-0)

InChI

InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3

InChI Key

AJRICDSAJQHDSD-UHFFFAOYSA-N

Formula

C22H44O2

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC

Molecular Weight¹

340.58

CAS

6064-90-0

Other Names

• 21:0 Me ester
• Methyl heneicosanoate
• Methyl heneicosanoate (C-21)
• Methyl henicosanoate
• methyl henicosaneate

• ω : Acentric Factor.
• 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.
• I : 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	1.0332		Relay (1.0) Calculated Property
ΔfG°	-99.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-809.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.52	kJ/mol	Joback Calculated Property
ΔvapH°	118.15	kJ/mol	Relay (1.0) Calculated Property
IE	9.93	eV	Relay (1.0) Calculated Property
log10WS	-7.74		Relay (1.0) Calculated Property
logPoct/wat	7.591		Crippen Calculated Property
McVol	328.280	ml/mol	McGowan Calculated Property
Pc	927.24	kPa	Joback Calculated Property
Inp	[391.75; 2430.00]
Inp	2410.00		NIST
Inp	2415.00		NIST
Inp	2414.00		NIST
Inp	2410.00		NIST
Inp	2430.00		NIST
Inp	2428.80		NIST
Inp	2430.00		NIST
Inp	2409.00		NIST
Inp	Outlier 404.80		NIST
Inp	Outlier 391.75		NIST
Inp	2428.80		NIST
Inp	2430.00		NIST
I	[2716.00; 2748.00]
I	2716.00		NIST
I	2748.00		NIST
Tboil	602.06	K	Relay (1.0) Calculated Property
Tc	790.52	K	Relay (1.0) Calculated Property
Tfus	323.42	K	Relay (1.0) Calculated Property
Vc	1.294	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1031.01; 1139.78]	J/mol×K	[779.05; 955.69]
Cp,gas	1031.01	J/mol×K	779.05	Joback Calculated Property
Cp,gas	1051.60	J/mol×K	808.49	Joback Calculated Property
Cp,gas	1071.17	J/mol×K	837.93	Joback Calculated Property
Cp,gas	1089.74	J/mol×K	867.37	Joback Calculated Property
Cp,gas	1107.35	J/mol×K	896.81	Joback Calculated Property
Cp,gas	1124.02	J/mol×K	926.25	Joback Calculated Property
Cp,gas	1139.78	J/mol×K	955.69	Joback Calculated Property
η	[0.0000557; 0.0013386]	Pa×s	[409.86; 779.05]
η	0.0013386	Pa×s	409.86	Joback Calculated Property
η	0.0005575	Pa×s	471.39	Joback Calculated Property
η	0.0002843	Pa×s	532.92	Joback Calculated Property
η	0.0001666	Pa×s	594.45	Joback Calculated Property
η	0.0001080	Pa×s	655.99	Joback Calculated Property
η	0.0000754	Pa×s	717.52	Joback Calculated Property
η	0.0000557	Pa×s	779.05	Joback Calculated Property
ΔfusH	75.10	kJ/mol	321.20	NIST
ΔvapH	[95.60; 116.30]	kJ/mol	[298.00; 494.00]
ΔvapH	116.30	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	95.60	kJ/mol	494.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.68]	kPa	[547.76; 670.74]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			2.18421e+01
Coefficient B			-8.72175e+03
Coefficient C			-1.43123e+02
Temperature range, min.			547.76
Temperature range, max.			670.74
Pvap	1.33	kPa	547.76	Calculated Property
Pvap	2.70	kPa	561.42	Calculated Property
Pvap	5.21	kPa	575.09	Calculated Property
Pvap	9.68	kPa	588.75	Calculated Property
Pvap	17.33	kPa	602.42	Calculated Property
Pvap	30.00	kPa	616.08	Calculated Property
Pvap	50.36	kPa	629.75	Calculated Property
Pvap	82.16	kPa	643.41	Calculated Property
Pvap	130.60	kPa	657.08	Calculated Property
Pvap	202.68	kPa	670.74	Calculated Property

Similar Compounds

Find more compounds similar to Heneicosanoic acid, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• 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
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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