Chemical Properties of Docosanoic acid, 1,2,3-propanetriyl ester (CAS 18641-57-1)

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

1059.80

CAS

18641-57-1

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_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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-43208.20 ± 1.80	kJ/mol	NIST
ΔfG°	-174.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-2207.17	kJ/mol	Joback Calculated Property
ΔfusH°	179.30	kJ/mol	Joback Calculated Property
ΔvapH°	196.27	kJ/mol	Joback Calculated Property
log10WS	-25.40		Crippen Calculated Property
logPoct/wat	23.450		Crippen Calculated Property
McVol	1005.390	ml/mol	McGowan Calculated Property
Pc	168.84	kPa	Joback Calculated Property
Tboil	2006.55	K	Joback Calculated Property
Tfus	1068.87	K	Joback 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
Vc	3.966	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	4189.00	J/mol×K	2006.55	Joback Calculated Property
η	[6.9117237e-09; 0.0000002]	Pa×s	[1068.87; 2006.55]
η	0.0000002	Pa×s	1068.87	Joback Calculated Property
η	8.6508315e-08	Pa×s	1225.15	Joback Calculated Property
η	4.1518222e-08	Pa×s	1381.43	Joback Calculated Property
η	2.3132569e-08	Pa×s	1537.71	Joback Calculated Property
η	1.4357458e-08	Pa×s	1693.99	Joback Calculated Property
η	9.6588133e-09	Pa×s	1850.27	Joback Calculated Property
η	6.9117237e-09	Pa×s	2006.55	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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