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
• Glyceryl tridecanoate
• NSC 147475
• TRIDECANOIN
• glycerol tridecanoate
• glyceryl tricaprate
• tri-n-Caprin
• tricapric glyceride
• tricaprin

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

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-19861.40 ± 1.80	kJ/mol	NIST
ΔfH°gas	-1631.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	90.81	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	525.33	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

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,liquid	1109.00	J/mol×K	313.00	NIST
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[754.23; 1746.70]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.74360e+01
Coefficient B			2.98036e+00
Coefficient C			-1.49080e-03
Coefficient D			2.09700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	754.23	J/mol×K	273.00	Calculated Property
Cp,gas	924.52	J/mol×K	353.78	Calculated Property
Cp,gas	1078.26	J/mol×K	434.56	Calculated Property
Cp,gas	1216.10	J/mol×K	515.33	Calculated Property
Cp,gas	1338.73	J/mol×K	596.11	Calculated Property
Cp,gas	1446.79	J/mol×K	676.89	Calculated Property
Cp,gas	1540.96	J/mol×K	757.67	Calculated Property
Cp,gas	1621.89	J/mol×K	838.44	Calculated Property
Cp,gas	1690.25	J/mol×K	919.22	Calculated Property
Cp,gas	1746.70	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1790714; 0.0000934]	Pa×s	[304.15; 604.80]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.69253e+01
Coefficient B			4.62470e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			304.15
Temperature range, max.			604.80
η	0.1790714	Pa×s	304.15	Calculated Property
η	0.0397662	Pa×s	337.56	Calculated Property
η	0.0115798	Pa×s	370.96	Calculated Property
η	0.0041345	Pa×s	404.37	Calculated Property
η	0.0017274	Pa×s	437.77	Calculated Property
η	0.0008168	Pa×s	471.18	Calculated Property
η	0.0004265	Pa×s	504.58	Calculated Property
η	0.0002414	Pa×s	537.99	Calculated Property
η	0.0001460	Pa×s	571.39	Calculated Property
η	0.0000934	Pa×s	604.80	Calculated Property

Similar Compounds

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

Mixtures

• 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
• 2-Propanol + Dodecanoic acid + Decanoic acid, 1,2,3-propanetriyl ester
• 1-Octanol + 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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