Chemical Properties of Heptadecanoic acid, methyl ester (CAS 1731-92-6)

InChI

InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3

InChI Key

HUEBIMLTDXKIPR-UHFFFAOYSA-N

Formula

C18H36O2

SMILES

CCCCCCCCCCCCCCCCC(=O)OC

Molecular Weight¹

284.48

CAS

1731-92-6

Other Names

• 27:0, Me ester
• Margaric acid methyl ester
• methyl heptadecanoate
• methyl heptadecanoate (17:0)
• methyl margarate
• n-Heptadecanoic acid methyl ester

• 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_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	0.8927		Relay (1.0) Calculated Property
ΔfG°	-209.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-727.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	63.90	kJ/mol	Heat Capacity Measurements of 13 Methyl Esters of n-Carboxylic Acids from Methyloctanoate to Methyleicosanoate between 5 K and 350 K
ΔvapH°	[97.00; 100.80]	kJ/mol
ΔvapH°	100.80 ± 1.00	kJ/mol	NIST
ΔvapH°	97.00 ± 1.20	kJ/mol	NIST
IE	9.80	eV	Relay (1.0) Calculated Property
log10WS	-6.51		Relay (1.0) Calculated Property
logPoct/wat	6.031		Crippen Calculated Property
McVol	271.920	ml/mol	McGowan Calculated Property
Pc	1156.14	kPa	Joback Calculated Property
Inp	[336.55; 2037.00]
Inp	2009.00		NIST
Inp	2001.90		NIST
Inp	2003.10		NIST
Inp	2004.20		NIST
Inp	2005.50		NIST
Inp	2006.70		NIST
Inp	2008.00		NIST
Inp	2009.30		NIST
Inp	2010.00		NIST
Inp	2014.00		NIST
Inp	2011.00		NIST
Inp	2007.00		NIST
Inp	2013.00		NIST
Inp	2013.00		NIST
Inp	2009.00		NIST
Inp	2028.00		NIST
Inp	2008.00		NIST
Inp	2010.00		NIST
Inp	2028.00		NIST
Inp	2030.00		NIST
Inp	2009.00		NIST
Inp	2009.00		NIST
Inp	2021.00		NIST
Inp	2008.00		NIST
Inp	2024.00		NIST
Inp	2026.00		NIST
Inp	2028.00		NIST
Inp	2022.00		NIST
Inp	2037.00		NIST
Inp	2007.00		NIST
Inp	2005.00		NIST
Inp	2029.00		NIST
Inp	2007.00		NIST
Inp	2006.00		NIST
Inp	2028.00		NIST
Inp	Outlier 347.00		NIST
Inp	Outlier 347.10		NIST
Inp	Outlier 336.55		NIST
Inp	Outlier 336.74		NIST
Inp	Outlier 336.74		NIST
Inp	Outlier 336.74		NIST
Inp	2030.00		NIST
Inp	Outlier 347.00		NIST
Inp	2001.90		NIST
Inp	2008.00		NIST
Inp	2007.00		NIST
Inp	2006.00		NIST
I	[2295.00; 2344.00]
I	2307.00		NIST
I	Outlier 2344.00		NIST
I	2295.00		NIST
I	2297.00		NIST
I	2309.00		NIST
I	2325.00		NIST
I	2329.00		NIST
I	2309.00		NIST
I	2307.00		NIST
Tboil	574.52	K	Relay (1.0) Calculated Property
Tc	762.69	K	Relay (1.0) Calculated Property
Tfus	302.25 ± 0.40	K	NIST
Vc	1.070	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	48.10	kJ/mol	304.20	NIST
ΔvapH	[84.40; 100.80]	kJ/mol	[298.15; 473.00]
ΔvapH	100.80	kJ/mol	298.15	the vaporization enthaplies and vapor pressures of a series of unstaurated fatty acid methyl esters by correlation gas chromatography
ΔvapH	89.30	kJ/mol	350.00	NIST
ΔvapH	89.00 ± 0.70	kJ/mol	353.00	NIST
ΔvapH	84.40	kJ/mol	473.00	NIST
Pvap	[2.59e-04; 0.06]	kPa	[337.90; 412.20]
Pvap	2.59e-04	kPa	337.90	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	2.98e-04	kPa	339.75	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	3.71e-04	kPa	341.80	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	3.95e-04	kPa	342.85	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	5.32e-04	kPa	345.85	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	6.85e-04	kPa	347.95	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	8.03e-04	kPa	350.00	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	1.14e-03	kPa	354.30	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	1.44e-03	kPa	357.50	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	1.95e-03	kPa	360.60	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	2.06e-03	kPa	362.50	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	2.72e-03	kPa	365.25	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	3.01e-03	kPa	366.85	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	3.77e-03	kPa	369.00	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	4.64e-03	kPa	372.30	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	5.80e-03	kPa	376.20	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	7.72e-03	kPa	379.20	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	8.90e-03	kPa	382.25	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.01	kPa	385.65	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.01	kPa	387.00	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.02	kPa	389.25	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.02	kPa	391.30	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.02	kPa	393.40	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.02	kPa	396.20	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.03	kPa	399.20	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.04	kPa	402.35	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.04	kPa	405.30	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.05	kPa	408.15	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
Pvap	0.06	kPa	412.20	Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[403.67; 956.08]	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			1.19350e+01
Coefficient B			1.65904e+00
Coefficient C			-8.60800e-04
Coefficient D			1.45900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	403.67	J/mol×K	273.00	Calculated Property
Cp,gas	497.59	J/mol×K	353.78	Calculated Property
Cp,gas	582.30	J/mol×K	434.56	Calculated Property
Cp,gas	658.26	J/mol×K	515.33	Calculated Property
Cp,gas	725.93	J/mol×K	596.11	Calculated Property
Cp,gas	785.77	J/mol×K	676.89	Calculated Property
Cp,gas	838.24	J/mol×K	757.67	Calculated Property
Cp,gas	883.81	J/mol×K	838.44	Calculated Property
Cp,gas	922.93	J/mol×K	919.22	Calculated Property
Cp,gas	956.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0066291; 0.0001443]	Pa×s	[302.25; 584.67]	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			-1.29403e+01
Coefficient B			2.39504e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			302.25
Temperature range, max.			584.67
η	0.0066291	Pa×s	302.25	Calculated Property
η	0.0031461	Pa×s	333.63	Calculated Property
η	0.0016972	Pa×s	365.01	Calculated Property
η	0.0010096	Pa×s	396.39	Calculated Property
η	0.0006481	Pa×s	427.77	Calculated Property
η	0.0004420	Pa×s	459.15	Calculated Property
η	0.0003166	Pa×s	490.53	Calculated Property
η	0.0002361	Pa×s	521.91	Calculated Property
η	0.0001820	Pa×s	553.29	Calculated Property
η	0.0001443	Pa×s	584.67	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[477.80; 627.78]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.74700e+01
Coefficient B			-6.23670e+03
Coefficient C			-1.14830e+02
Temperature range, min.			477.80
Temperature range, max.			627.78
Pvap	1.33	kPa	477.80	Calculated Property
Pvap	2.83	kPa	494.46	Calculated Property
Pvap	5.66	kPa	511.13	Calculated Property
Pvap	10.67	kPa	527.79	Calculated Property
Pvap	19.17	kPa	544.46	Calculated Property
Pvap	32.97	kPa	561.12	Calculated Property
Pvap	54.52	kPa	577.79	Calculated Property
Pvap	87.06	kPa	594.45	Calculated Property
Pvap	134.73	kPa	611.12	Calculated Property
Pvap	202.66	kPa	627.78	Calculated Property

Similar Compounds

Find more compounds similar to Heptadecanoic acid, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Fatty acids methyl esters: Complementary measurements and comprehensive analysis of vaporization thermodynamics
• the vaporization enthaplies and vapor pressures of a series of unstaurated fatty acid methyl esters by correlation gas chromatography
• Heat Capacity Measurements of 13 Methyl Esters of n-Carboxylic Acids from Methyloctanoate to Methyleicosanoate between 5 K and 350 K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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