Chemical Properties of Docosanoic acid, 1,2,3-propanetriyl ester

InChI

InChI=1S/C69H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h66H,4-65H2,1-3H3

InChI Key

DMBUODUULYCPAK-UHFFFAOYSA-N

Formula

C69H134O6

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

Molecular Weight¹

1059.83

Other Names

• Docosanoin, tri-
• Glyceryl behenate
• Tribehenin
• Glyceryl tribehenate
• Syncrowax HR-C
• propane-1,2,3-triyl tridocosanoate

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-43208.20 ± 1.80	kJ/mol	NIST
ΔfH°gas	-2351.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	184.05	kJ/mol	Joback Calculated Property
ΔvapH°	298.23	kJ/mol	Relay (1.0) Calculated Property
IE	11.03	eV	Relay (1.0) Calculated Property
log10WS	-18.52		Relay (1.0) Calculated Property
logPoct/wat	23.450		Crippen Calculated Property
McVol	1005.390	ml/mol	McGowan Calculated Property
Pc	163.57	kPa	Joback Calculated Property
Tboil	933.72	K	Relay (1.0) Calculated Property
Tc	1050.84	K	Relay (1.0) Calculated Property
Tfus	355.90	K	Relay (1.0) Calculated Property
Ttriple	[340.60; 355.50]	K
Ttriple	340.60 ± 1.00	K	NIST
Ttriple	346.50 ± 1.00	K	NIST
Ttriple	355.50 ± 1.00	K	NIST

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[4111.84; 512448755.43]	J/mol×K	[1952.54; 94751.48]
Cp,gas	4111.84	J/mol×K	1952.54	Joback Calculated Property
Cp,gas	2437505.14	J/mol×K	17419.03	Joback Calculated Property
Cp,gas	19173905.50	J/mol×K	32885.52	Joback Calculated Property
Cp,gas	64378271.80	J/mol×K	48352.01	Joback Calculated Property
Cp,gas	152215562.96	J/mol×K	63818.50	Joback Calculated Property
Cp,gas	296850737.87	J/mol×K	79284.99	Joback Calculated Property
Cp,gas	512448755.43	J/mol×K	94751.48	Joback Calculated Property
η	[3.9978546e-09; 0.0000002]	Pa×s	[979.38; 1952.54]
η	0.0000002	Pa×s	979.38	Joback Calculated Property
η	7.3822519e-08	Pa×s	1141.57	Joback Calculated Property
η	3.0823678e-08	Pa×s	1303.77	Joback Calculated Property
η	1.5613932e-08	Pa×s	1465.96	Joback Calculated Property
η	9.0570936e-09	Pa×s	1628.15	Joback Calculated Property
η	5.7985618e-09	Pa×s	1790.35	Joback Calculated Property
η	3.9978546e-09	Pa×s	1952.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to Docosanoic acid, 1,2,3-propanetriyl 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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