Chemical Properties of Octadecanoic acid, eicosyl ester (CAS 22413-02-1)

InChI

InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3

InChI Key

SOCXDNMHDNVKIL-UHFFFAOYSA-N

Formula

C38H76O2

SMILES

CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC

Molecular Weight¹

565.01

CAS

22413-02-1

Other Names

• Stearic acid, eicosyl ester
• Eicosyl stearate
• icosyl stearate
• eicosanyl octadecanoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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).
• 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	1.6065		Relay (1.0) Calculated Property
ΔfH°gas	-1142.75	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	98.55	kJ/mol	Joback Calculated Property
ΔvapH°	178.04	kJ/mol	Relay (1.0) Calculated Property
IE	10.26	eV	Relay (1.0) Calculated Property
log10WS	-11.91		Relay (1.0) Calculated Property
logPoct/wat	13.833		Crippen Calculated Property
McVol	553.720	ml/mol	McGowan Calculated Property
Pc	423.20	kPa	Joback Calculated Property
Inp	[3946.15; 3946.15]
Inp	3946.15		NIST
Inp	3946.15		NIST
Tboil	706.92	K	Relay (1.0) Calculated Property
Tc	889.85	K	Relay (1.0) Calculated Property
Tfus	328.46	K	Relay (1.0) Calculated Property
Vc	2.175	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[2079.26; 2243.10]	J/mol×K	[1127.26; 1499.76]
Cp,gas	2079.26	J/mol×K	1127.26	Joback Calculated Property
Cp,gas	2115.89	J/mol×K	1189.34	Joback Calculated Property
Cp,gas	2148.05	J/mol×K	1251.43	Joback Calculated Property
Cp,gas	2176.31	J/mol×K	1313.51	Joback Calculated Property
Cp,gas	2201.20	J/mol×K	1375.59	Joback Calculated Property
Cp,gas	2223.28	J/mol×K	1437.67	Joback Calculated Property
Cp,gas	2243.10	J/mol×K	1499.76	Joback Calculated Property
η	[0.0000040; 0.0001843]	Pa×s	[560.35; 1127.26]
η	0.0001843	Pa×s	560.35	Joback Calculated Property
η	0.0000612	Pa×s	654.84	Joback Calculated Property
η	0.0000269	Pa×s	749.32	Joback Calculated Property
η	0.0000142	Pa×s	843.81	Joback Calculated Property
η	0.0000085	Pa×s	938.29	Joback Calculated Property
η	0.0000056	Pa×s	1032.78	Joback Calculated Property
η	0.0000040	Pa×s	1127.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to Octadecanoic acid, eicosyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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