Chemical Properties of Dodecanoic acid, 1,2,3-propanetriyl ester

InChI

InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3

InChI Key

VMPHSYLJUKZBJJ-UHFFFAOYSA-N

Formula

C39H74O6

SMILES

CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

Molecular Weight¹

639.02

Other Names

• 1,2,3-propanetriyl tridodecanoate
• Dodecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester
• Dodecanoic acid, tri-ester with glycerol
• Dynasan 112
• Glycerin trilaurate
• NSC 4061
• Tridodecanoyl glycerol
• Trilauroylglycerol
• glycerol trilaurate
• glyceryl tridodecanoate
• glyceryl trilaurate
• lauric acid triglyceride
• lauric acid triglycerin ester
• laurin, tri-
• trilaurin

• 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_fusH : Enthalpy of fusion at a given temperature (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).
• ρ_l : Liquid Density (kg/m³).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• 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	[-23860.00; -23731.60]	kJ/mol
ΔcH°solid	-23731.60 ± 1.80	kJ/mol	NIST
ΔcH°solid	-23860.00	kJ/mol	NIST
ΔfH°gas	-1748.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	106.35	kJ/mol	Joback Calculated Property
ΔvapH°	180.00 ± 6.30	kJ/mol	NIST
IE	9.96	eV	Relay (1.0) Calculated Property
log10WS	-10.17		Relay (1.0) Calculated Property
logPoct/wat	11.747		Crippen Calculated Property
McVol	582.690	ml/mol	McGowan Calculated Property
Pc	409.94	kPa	Joback Calculated Property
S°liquid	1071.50	J/mol×K	NIST
Tboil	747.95	K	Relay (1.0) Calculated Property
Tc	899.00	K	Critical properties, heat capacities, and thermal diffusivities of four saturated triglycerides
Tfus	[319.50; 321.90]	K
Tfus	321.90	K	Solid Liquid Equilibria in the Binary Systems of Saturated Fatty Acids or Triglycerides (C12 to C18) + Hexadecane
Tfus	319.50 ± 0.20	K	NIST
Tfus	319.50 ± 0.20	K	NIST
Ttriple	[287.40; 319.60]	K
Ttriple	319.60 ± 1.00	K	NIST
Ttriple	287.40 ± 1.00	K	NIST
Ttriple	307.20 ± 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	[1305.00; 1355.60]	J/mol×K	[323.00; 330.70]
Cp,liquid	1305.00	J/mol×K	323.00	NIST
Cp,liquid	1355.60	J/mol×K	330.70	NIST
ΔfusH	[123.51; 123.51]	kJ/mol	[319.50; 319.50]
ΔfusH	123.51	kJ/mol	319.50	NIST
ΔfusH	123.51	kJ/mol	319.50	NIST
ΔvapH	[137.60; 147.10]	kJ/mol	[438.00; 489.00]
ΔvapH	147.10	kJ/mol	438.00	NIST
ΔvapH	137.60	kJ/mol	489.00	NIST
ρl	[870.40; 905.10]	kg/m3	[303.15; 353.15]
ρl	905.10	kg/m3	303.15	Thermodynamic Modeling of Triglycerides using PC-SAFT
ρl	899.60	kg/m3	313.15	Thermodynamic Modeling of Triglycerides using PC-SAFT
ρl	886.90	kg/m3	333.15	Thermodynamic Modeling of Triglycerides using PC-SAFT
ρl	870.40	kg/m3	353.15	Thermodynamic Modeling of Triglycerides using PC-SAFT

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[881.52; 2056.24]	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			4.19820e+01
Coefficient B			3.55036e+00
Coefficient C			-1.81720e-03
Coefficient D			2.81100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	881.52	J/mol×K	273.00	Calculated Property
Cp,gas	1083.03	J/mol×K	353.78	Calculated Property
Cp,gas	1264.72	J/mol×K	434.56	Calculated Property
Cp,gas	1427.48	J/mol×K	515.33	Calculated Property
Cp,gas	1572.20	J/mol×K	596.11	Calculated Property
Cp,gas	1699.76	J/mol×K	676.89	Calculated Property
Cp,gas	1811.05	J/mol×K	757.67	Calculated Property
Cp,gas	1906.98	J/mol×K	838.44	Calculated Property
Cp,gas	1988.41	J/mol×K	919.22	Calculated Property
Cp,gas	2056.24	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1693861; 0.0000594]	Pa×s	[320.30; 629.30]	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			-1.79781e+01
Coefficient B			5.18966e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			320.30
Temperature range, max.			629.30
η	0.1693861	Pa×s	320.30	Calculated Property
η	0.0352886	Pa×s	354.63	Calculated Property
η	0.0096974	Pa×s	388.97	Calculated Property
η	0.0032861	Pa×s	423.30	Calculated Property
η	0.0013098	Pa×s	457.63	Calculated Property
η	0.0005936	Pa×s	491.97	Calculated Property
η	0.0002983	Pa×s	526.30	Calculated Property
η	0.0001631	Pa×s	560.63	Calculated Property
η	0.0000956	Pa×s	594.97	Calculated Property
η	0.0000594	Pa×s	629.30	Calculated Property

Similar Compounds

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

Mixtures

• n-Hexane + Dodecanoic acid, 1,2,3-propanetriyl ester + n-Decanoic acid
• Dodecanoic acid, 1,2,3-propanetriyl ester + n-Decanoic acid + 1-Hexanol
• Dodecanoic acid, 1,2,3-propanetriyl ester + n-Decanoic acid + 1-Pentanol
• Dodecanoic acid, 1,2,3-propanetriyl ester + n-Decanoic acid + 1-Butanol
• 1-Propanol + Dodecanoic acid, 1,2,3-propanetriyl ester + n-Decanoic acid
• 2-Propanol + Dodecanoic acid, 1,2,3-propanetriyl ester + n-Decanoic acid
• Propane, 1-bromo- + Dodecanoic acid, 1,2,3-propanetriyl ester
• Hexadecane + Dodecanoic acid, 1,2,3-propanetriyl ester
• Dodecanoic acid, 1,2,3-propanetriyl ester + 1-Octanol

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
• 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
• Solid Liquid Equilibria in the Binary Systems of Saturated Fatty Acids or Triglycerides (C12 to C18) + Hexadecane
• Thermodynamic Modeling of Triglycerides using PC-SAFT
• Solubilities of Fatty Acids and Triglycerides in 1-Bromopropane
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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