Chemical Properties of Hexacosanoic acid, methyl ester (CAS 5802-82-4)

InChI

InChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3

InChI Key

VHUJBYYFFWDLNM-UHFFFAOYSA-N

Formula

C27H54O2

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

Molecular Weight¹

410.72

CAS

5802-82-4

Other Names

• 26:0, Me ester
• Cerotic acid methyl ester
• Methyl hexacosanoate

• 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).
• 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	1.2087		Relay (1.0) Calculated Property
ΔfG°	-133.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-912.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	70.06	kJ/mol	Joback Calculated Property
ΔvapH°	147.10 ± 4.50	kJ/mol	NIST
IE	10.09	eV	Relay (1.0) Calculated Property
log10WS	-9.14		Relay (1.0) Calculated Property
logPoct/wat	9.542		Crippen Calculated Property
McVol	398.730	ml/mol	McGowan Calculated Property
Pc	690.70	kPa	Joback Calculated Property
Inp	[477.80; 2943.00]
Inp	2941.60		NIST
Inp	2934.00		NIST
Inp	2914.00		NIST
Inp	2913.00		NIST
Inp	2904.00		NIST
Inp	2929.20		NIST
Inp	2943.00		NIST
Inp	2915.05		NIST
Inp	2940.00		NIST
Inp	2919.00		NIST
Inp	2918.00		NIST
Inp	2903.00		NIST
Inp	Outlier 477.90		NIST
Inp	Outlier 477.80		NIST
Inp	2941.60		NIST
Inp	2929.20		NIST
Inp	2943.00		NIST
Inp	2918.00		NIST
Inp	Outlier 477.90		NIST
Tboil	633.83	K	Relay (1.0) Calculated Property
Tc	827.10	K	Relay (1.0) Calculated Property
Tfus	329.11	K	Relay (1.0) Calculated Property
Vc	1.574	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[594.59; 1420.39]	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			3.75400e+00
Coefficient B			2.51404e+00
Coefficient C			-1.35040e-03
Coefficient D			2.53000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	594.59	J/mol×K	273.00	Calculated Property
Cp,gas	735.35	J/mol×K	353.78	Calculated Property
Cp,gas	862.00	J/mol×K	434.56	Calculated Property
Cp,gas	975.32	J/mol×K	515.33	Calculated Property
Cp,gas	1076.13	J/mol×K	596.11	Calculated Property
Cp,gas	1165.22	J/mol×K	676.89	Calculated Property
Cp,gas	1243.39	J/mol×K	757.67	Calculated Property
Cp,gas	1311.44	J/mol×K	838.44	Calculated Property
Cp,gas	1370.18	J/mol×K	919.22	Calculated Property
Cp,gas	1420.39	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009744; 0.0000430]	Pa×s	[436.38; 752.44]	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			-1.43641e+01
Coefficient B			3.24248e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			436.38
Temperature range, max.			752.44
η	0.0009744	Pa×s	436.38	Calculated Property
η	0.0005603	Pa×s	471.50	Calculated Property
η	0.0003478	Pa×s	506.62	Calculated Property
η	0.0002297	Pa×s	541.73	Calculated Property
η	0.0001596	Pa×s	576.85	Calculated Property
η	0.0001156	Pa×s	611.97	Calculated Property
η	0.0000867	Pa×s	647.09	Calculated Property
η	0.0000670	Pa×s	682.20	Calculated Property
η	0.0000531	Pa×s	717.32	Calculated Property
η	0.0000430	Pa×s	752.44	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[637.20; 716.25]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			3.49900e+01
Coefficient B			-1.62052e+04
Coefficient C			-1.70222e+02
Temperature range, min.			637.20
Temperature range, max.			716.25
Pvap	1.33	kPa	637.20	Calculated Property
Pvap	2.53	kPa	645.98	Calculated Property
Pvap	4.69	kPa	654.77	Calculated Property
Pvap	8.51	kPa	663.55	Calculated Property
Pvap	15.12	kPa	672.33	Calculated Property
Pvap	26.33	kPa	681.12	Calculated Property
Pvap	45.00	kPa	689.90	Calculated Property
Pvap	75.57	kPa	698.68	Calculated Property
Pvap	124.75	kPa	707.47	Calculated Property
Pvap	202.66	kPa	716.25	Calculated Property

Similar Compounds

Find more compounds similar to Hexacosanoic acid, methyl ester.

Sources

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

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