Chemical Properties of Decanoic acid, 1,2,3-propanetriyl ester (CAS 621-71-6)

InChI

InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3

InChI Key

LADGBHLMCUINGV-UHFFFAOYSA-N

Formula

C33H62O6

SMILES

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

Molecular Weight¹

554.84

CAS

621-71-6

Other Names

• 1,2,3-propanetriyl tridecanoate
• CAPRIC ACID TRIGLYCERIDE
• CAPRIN
• Capric triglyceride
• Decanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester
• Decanoin, tri-
• Dynasan 110
• Glycerin tridecanoate
• Glycerol tricaprate
• Glycerol tricaprin
• Glycerol tridecanoate
• Glyceryl tricaprate
• Glyceryl tridecanoate
• NSC 147475
• TRIDECANOIN
• Tricapric glyceride
• Tricaprin
• tri-n-Caprin

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor 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).
• 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
ω	1.5121		Relay (1.0) Calculated Property
ΔcH°solid	-19861.40 ± 1.80	kJ/mol	NIST
ΔfG°	-477.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-1631.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	86.06	kJ/mol	Joback Calculated Property
ΔvapH°	154.60 ± 5.40	kJ/mol	NIST
IE	9.76	eV	Relay (1.0) Calculated Property
log10WS	-8.35		Relay (1.0) Calculated Property
logPoct/wat	9.407		Crippen Calculated Property
McVol	498.150	ml/mol	McGowan Calculated Property
Pc	556.25	kPa	Joback Calculated Property
Inp	[3503.90; 3503.90]
Inp	3503.90		NIST
Inp	3503.90		NIST
Tboil	709.87	K	Relay (1.0) Calculated Property
Tc	864.00	K	Critical properties, heat capacities, and thermal diffusivities of four saturated triglycerides
Tfus	304.15	K	KDB
Ttriple	[263.60; 305.40]	K
Ttriple	291.20 ± 1.00	K	NIST
Ttriple	305.40 ± 1.00	K	NIST
Ttriple	263.60 ± 1.00	K	NIST
Vc	1.916	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1841.03; 1898.65]	J/mol×K	[1182.87; 1550.32]
Cp,gas	1841.03	J/mol×K	1182.87	Joback Calculated Property
Cp,gas	1862.21	J/mol×K	1244.11	Joback Calculated Property
Cp,gas	1878.30	J/mol×K	1305.35	Joback Calculated Property
Cp,gas	1889.56	J/mol×K	1366.60	Joback Calculated Property
Cp,gas	1896.26	J/mol×K	1427.84	Joback Calculated Property
Cp,gas	1898.65	J/mol×K	1489.08	Joback Calculated Property
Cp,gas	1897.00	J/mol×K	1550.32	Joback Calculated Property
Cp,liquid	1109.00	J/mol×K	313.00	NIST
η	[0.0000042; 0.0000862]	Pa×s	[663.15; 1182.87]
η	0.0000862	Pa×s	663.15	Joback Calculated Property
η	0.0000390	Pa×s	749.77	Joback Calculated Property
η	0.0000208	Pa×s	836.39	Joback Calculated Property
η	0.0000124	Pa×s	923.01	Joback Calculated Property
η	0.0000081	Pa×s	1009.63	Joback Calculated Property
η	0.0000057	Pa×s	1096.25	Joback Calculated Property
η	0.0000042	Pa×s	1182.87	Joback Calculated Property
ΔvapH	[124.60; 130.50]	kJ/mol	[411.00; 461.00]
ΔvapH	130.50	kJ/mol	411.00	NIST
ΔvapH	124.60	kJ/mol	461.00	NIST
Pvap	[1.36e-08; 2.27e-07]	kPa	[348.50; 367.81]
Pvap	1.39e-08	kPa	348.50	Thermodynamic Modeling of Triglycerides using PC-SAFT
Pvap	1.36e-08	kPa	348.50	Thermodynamic Modeling of Triglycerides using PC-SAFT
Pvap	2.94e-08	kPa	353.48	Thermodynamic Modeling of Triglycerides using PC-SAFT
Pvap	2.90e-08	kPa	353.48	Thermodynamic Modeling of Triglycerides using PC-SAFT
Pvap	5.99e-08	kPa	358.38	Thermodynamic Modeling of Triglycerides using PC-SAFT
Pvap	5.99e-08	kPa	358.38	Thermodynamic Modeling of Triglycerides using PC-SAFT
Pvap	1.19e-07	kPa	363.18	Thermodynamic Modeling of Triglycerides using PC-SAFT
Pvap	1.20e-07	kPa	363.18	Thermodynamic Modeling of Triglycerides using PC-SAFT
Pvap	2.27e-07	kPa	367.80	Thermodynamic Modeling of Triglycerides using PC-SAFT
Pvap	2.23e-07	kPa	367.81	Thermodynamic Modeling of Triglycerides using PC-SAFT

Similar Compounds

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

Mixtures

• 1-Octanol + Decanoic acid, 1,2,3-propanetriyl ester
• n-Hexane + Dodecanoic acid + Decanoic acid, 1,2,3-propanetriyl ester
• Dodecanoic acid + 1-Hexanol + Decanoic acid, 1,2,3-propanetriyl ester
• Dodecanoic acid + 1-Pentanol + Decanoic acid, 1,2,3-propanetriyl ester
• Dodecanoic acid + 1-Butanol + Decanoic acid, 1,2,3-propanetriyl ester
• 1-Propanol + Dodecanoic acid + Decanoic acid, 1,2,3-propanetriyl ester
• Isopropyl Alcohol + Dodecanoic acid + Decanoic acid, 1,2,3-propanetriyl ester

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Physical properties of systems of interest to the edible oil industry: Viscosities and densities of model systems formed by (triacylglycerol + fatty acid + solvent)
• Critical properties, heat capacities, and thermal diffusivities of four saturated triglycerides
• Thermodynamic Modeling of Triglycerides using PC-SAFT
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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