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
• Capric triglyceride
• Caprin
• 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

• 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).
• ρ_l : Liquid Density (kg/m³).
• 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).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.3974		ChemSep v8.3 pure component data Compiled value
ΔcH°solid	-19861.40 ± 1.80	kJ/mol	NIST
ΔfG°	-863.28	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	-1681.57	kJ/mol	ChemSep v8.3 pure component data Compiled value
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	454.60	kPa	ChemSep v8.3 pure component data Compiled value
Inp	[3503.90; 3503.90]
Inp	3503.90		NIST
Inp	3503.90		NIST
Tboil	782.10	K	ChemSep v8.3 pure component data Compiled value
Tc	[864.00; 876.60]	K
Tc	864.00	K	Critical properties, heat capacities, and thermal diffusivities of four saturated triglycerides
Tc	876.60	K	ChemSep v8.3 pure component data Compiled value
Tfus	[304.15; 305.05]	K
Tfus	305.05	K	ChemSep v8.3 pure component data Compiled value
Tfus	304.15	K	KDB
Ttriple	[263.60; 305.40]	K
Ttriple	305.05	K	ChemSep v8.3 pure component data Compiled value
Ttriple	291.20 ± 1.00	K	NIST
Ttriple	305.40 ± 1.00	K	NIST
Ttriple	263.60 ± 1.00	K	NIST
UQi	19.45		ChemSep v8.3 pure component data Compiled value
URi	23.69		ChemSep v8.3 pure component data Compiled value
Vc	2.820	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	0.1758910		ChemSep v8.3 pure component data Compiled value

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	[653.51; 1951.51]	J/mol×K	[255.00; 1500.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.36220e+02
Coefficient B			-5.00000e+02
Coefficient C			7.72060e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			255.00
Temperature range, max.			1500.00
Cp,gas	653.51	J/mol×K	255.00	Calculated Property
Cp,gas	968.55	J/mol×K	393.33	Calculated Property
Cp,gas	1216.43	J/mol×K	531.67	Calculated Property
Cp,gas	1405.07	J/mol×K	670.00	Calculated Property
Cp,gas	1550.67	J/mol×K	808.33	Calculated Property
Cp,gas	1665.56	J/mol×K	946.67	Calculated Property
Cp,gas	1758.16	J/mol×K	1085.00	Calculated Property
Cp,gas	1834.22	J/mol×K	1223.33	Calculated Property
Cp,gas	1897.73	J/mol×K	1361.67	Calculated Property
Cp,gas	1951.51	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0275385; 0.0002454]	Pa×s	[300.00; 782.10]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-4.74010e+01
Coefficient B			4.62000e+03
Coefficient C			4.98070e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			300.00
Temperature range, max.			782.10
η	0.0275385	Pa×s	300.00	Calculated Property
η	0.0060539	Pa×s	353.57	Calculated Property
η	0.0021905	Pa×s	407.13	Calculated Property
η	0.0010837	Pa×s	460.70	Calculated Property
η	0.0006594	Pa×s	514.27	Calculated Property
η	0.0004629	Pa×s	567.83	Calculated Property
η	0.0003596	Pa×s	621.40	Calculated Property
η	0.0003009	Pa×s	674.97	Calculated Property
η	0.0002661	Pa×s	728.53	Calculated Property
η	0.0002454	Pa×s	782.10	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[2.08e-11; 454.67]	kPa	[305.05; 876.60]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			1.47033e+02
Coefficient B			-2.24909e+04
Coefficient C			-1.71146e+01
Coefficient D			1.57071e-18
Coefficient E			6.00000e+00
Temperature range, min.			305.05
Temperature range, max.			876.60
Pvap	2.08e-11	kPa	305.05	Calculated Property
Pvap	2.69e-07	kPa	368.56	Calculated Property
Pvap	1.40e-04	kPa	432.06	Calculated Property
Pvap	0.01	kPa	495.57	Calculated Property
Pvap	0.24	kPa	559.07	Calculated Property
Pvap	2.43	kPa	622.58	Calculated Property
Pvap	14.01	kPa	686.08	Calculated Property
Pvap	55.54	kPa	749.59	Calculated Property
Pvap	171.39	kPa	813.09	Calculated Property
Pvap	454.67	kPa	876.60	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[927.70; 196.67]	kg/m3	[300.00; 876.60]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			3.46071e+01
Coefficient B			1.75970e-01
Coefficient C			8.76600e+02
Coefficient D			2.70660e-01
Temperature range, min.			300.00
Temperature range, max.			876.60
ρl	927.70	kg/m3	300.00	Calculated Property
ρl	883.63	kg/m3	364.07	Calculated Property
ρl	837.74	kg/m3	428.13	Calculated Property
ρl	789.57	kg/m3	492.20	Calculated Property
ρl	738.45	kg/m3	556.27	Calculated Property
ρl	683.36	kg/m3	620.33	Calculated Property
ρl	622.48	kg/m3	684.40	Calculated Property
ρl	552.23	kg/m3	748.47	Calculated Property
ρl	462.82	kg/m3	812.53	Calculated Property
ρl	196.67	kg/m3	876.60	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)
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• 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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