Chemical Properties of 9-Octadecenoic acid, 1,2,3-propanetriyl ester, (E,E,E)- (CAS 537-39-3)

InChI

InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+

InChI Key

PHYFQTYBJUILEZ-WUOFIQDXSA-N

Formula

C57H104O6

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

Molecular Weight¹

885.43

CAS

537-39-3

Other Names

• 1,2,3-propanetriyl tris[(E)-9-octadecenoate]
• trielaidin

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[3346.97; 13529.68]	J/mol×K	[1690.46; 4019.77]
Cp,gas	3346.97	J/mol×K	1690.46	Joback Calculated Property
Cp,gas	3599.02	J/mol×K	2078.68	Joback Calculated Property
Cp,gas	4130.69	J/mol×K	2466.90	Joback Calculated Property
Cp,gas	5165.79	J/mol×K	2855.12	Joback Calculated Property
Cp,gas	6928.13	J/mol×K	3243.34	Joback Calculated Property
Cp,gas	9641.49	J/mol×K	3631.56	Joback Calculated Property
Cp,gas	13529.68	J/mol×K	4019.77	Joback Calculated Property
η	[2.6096024e-08; 0.0000017]	Pa×s	[828.90; 1690.46]
η	0.0000017	Pa×s	828.90	Joback Calculated Property
η	0.0000005	Pa×s	972.49	Joback Calculated Property
η	0.0000002	Pa×s	1116.09	Joback Calculated Property
η	0.0000001	Pa×s	1259.68	Joback Calculated Property
η	5.9538754e-08	Pa×s	1403.27	Joback Calculated Property
η	3.7936764e-08	Pa×s	1546.87	Joback Calculated Property
η	2.6096024e-08	Pa×s	1690.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to 9-Octadecenoic acid, 1,2,3-propanetriyl ester, (E,E,E)-.

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
• Investigation of the Thermal Behaviour of Trielaidin Between 10 K and 360 K
• Joback Method
• McGowan Method
• NIST Webbook

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