Chemical Properties of Docosanoic acid, docosyl ester

InChI

InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3

InChI Key

NJIMZDGGLTUCPX-UHFFFAOYSA-N

Formula

C44H88O2

SMILES

CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

Molecular Weight¹

649.19

Other Names

• Behenyl behenate
• Starfol BB
• Docosyl docosanoate
• Docosanyl docosanoate
• Docosyl behenate
• Pelemol BB
• Kester Wax 72

• 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	1.8167		Relay (1.0) Calculated Property
ΔfH°gas	-1265.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	114.09	kJ/mol	Joback Calculated Property
ΔvapH°	205.47	kJ/mol	Relay (1.0) Calculated Property
IE	10.48	eV	Relay (1.0) Calculated Property
log10WS	-13.56		Relay (1.0) Calculated Property
logPoct/wat	16.173		Crippen Calculated Property
McVol	638.260	ml/mol	McGowan Calculated Property
Pc	338.28	kPa	Joback Calculated Property
Inp	[4547.32; 4547.32]
Inp	4547.32		NIST
Inp	4547.32		NIST
Tboil	744.00	K	Relay (1.0) Calculated Property
Tc	921.07	K	Relay (1.0) Calculated Property
Tfus	337.11	K	Relay (1.0) Calculated Property
Vc	2.499	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	[2492.10; 2725.75]	J/mol×K	[1264.54; 1857.25]
Cp,gas	2492.10	J/mol×K	1264.54	Joback Calculated Property
Cp,gas	2542.42	J/mol×K	1363.33	Joback Calculated Property
Cp,gas	2584.68	J/mol×K	1462.11	Joback Calculated Property
Cp,gas	2621.50	J/mol×K	1560.90	Joback Calculated Property
Cp,gas	2655.53	J/mol×K	1659.68	Joback Calculated Property
Cp,gas	2689.41	J/mol×K	1758.47	Joback Calculated Property
Cp,gas	2725.75	J/mol×K	1857.25	Joback Calculated Property
η	[0.0000014; 0.0000693]	Pa×s	[627.97; 1264.54]
η	0.0000693	Pa×s	627.97	Joback Calculated Property
η	0.0000227	Pa×s	734.07	Joback Calculated Property
η	0.0000099	Pa×s	840.16	Joback Calculated Property
η	0.0000052	Pa×s	946.25	Joback Calculated Property
η	0.0000031	Pa×s	1052.35	Joback Calculated Property
η	0.0000020	Pa×s	1158.44	Joback Calculated Property
η	0.0000014	Pa×s	1264.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to Docosanoic acid, docosyl 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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