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

• 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_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).
• P_vap : Vapor 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).
• 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	1.5878		ChemSep v8.3 pure component data Compiled value
ΔcH°solid	[-23860.00; -23731.60]	kJ/mol
ΔcH°solid	-23731.60 ± 1.80	kJ/mol	NIST
ΔcH°solid	-23860.00	kJ/mol	NIST
ΔfG°	-811.85	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	-1805.41	kJ/mol	ChemSep v8.3 pure component data Compiled value
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	357.90	kPa	ChemSep v8.3 pure component data Compiled value
S°liquid	1071.50	J/mol×K	NIST
Tboil	818.90	K	ChemSep v8.3 pure component data Compiled value
Tc	[896.60; 899.00]	K
Tc	899.00	K	Critical properties, heat capacities, and thermal diffusivities of four saturated triglycerides
Tc	896.60	K	ChemSep v8.3 pure component data Compiled value
Tfus	[318.65; 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	318.65	K	ChemSep v8.3 pure component data Compiled value
Tfus	319.50 ± 0.20	K	NIST
Tfus	319.50 ± 0.20	K	NIST
Ttriple	[287.40; 319.60]	K
Ttriple	318.65	K	ChemSep v8.3 pure component data Compiled value
Ttriple	319.60 ± 1.00	K	NIST
Ttriple	287.40 ± 1.00	K	NIST
Ttriple	307.20 ± 1.00	K	NIST
UQi	22.69		ChemSep v8.3 pure component data Compiled value
URi	27.74		ChemSep v8.3 pure component data Compiled value
Vc	3.490	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	0.1675540		ChemSep v8.3 pure component data Compiled value

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	[764.17; 2293.05]	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			3.90439e+02
Coefficient B			-5.00000e+02
Coefficient C			7.88431e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			255.00
Temperature range, max.			1500.00
Cp,gas	764.17	J/mol×K	255.00	Calculated Property
Cp,gas	1135.25	J/mol×K	393.33	Calculated Property
Cp,gas	1427.22	J/mol×K	531.67	Calculated Property
Cp,gas	1649.41	J/mol×K	670.00	Calculated Property
Cp,gas	1820.91	J/mol×K	808.33	Calculated Property
Cp,gas	1956.23	J/mol×K	946.67	Calculated Property
Cp,gas	2065.30	J/mol×K	1085.00	Calculated Property
Cp,gas	2154.89	J/mol×K	1223.33	Calculated Property
Cp,gas	2229.70	J/mol×K	1361.67	Calculated Property
Cp,gas	2293.05	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0202286; 0.0002960]	Pa×s	[318.65; 818.90]	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			-4.88010e+01
Coefficient B			4.76220e+03
Coefficient C			5.19690e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			318.65
Temperature range, max.			818.90
η	0.0202286	Pa×s	318.65	Calculated Property
η	0.0050682	Pa×s	374.23	Calculated Property
η	0.0020078	Pa×s	429.82	Calculated Property
η	0.0010622	Pa×s	485.40	Calculated Property
η	0.0006809	Pa×s	540.98	Calculated Property
η	0.0004985	Pa×s	596.57	Calculated Property
η	0.0004011	Pa×s	652.15	Calculated Property
η	0.0003458	Pa×s	707.73	Calculated Property
η	0.0003138	Pa×s	763.32	Calculated Property
η	0.0002960	Pa×s	818.90	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[2.18e-12; 357.77]	kPa	[318.65; 896.60]	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			1.73832e+02
Coefficient B			-2.62700e+04
Coefficient C			-2.05140e+01
Coefficient D			1.56670e-18
Coefficient E			6.00000e+00
Temperature range, min.			318.65
Temperature range, max.			896.60
Pvap	2.18e-12	kPa	318.65	Calculated Property
Pvap	5.12e-08	kPa	382.87	Calculated Property
Pvap	4.09e-05	kPa	447.08	Calculated Property
Pvap	4.24e-03	kPa	511.30	Calculated Property
Pvap	0.12	kPa	575.52	Calculated Property
Pvap	1.40	kPa	639.73	Calculated Property
Pvap	9.03	kPa	703.95	Calculated Property
Pvap	38.89	kPa	768.17	Calculated Property
Pvap	127.90	kPa	832.38	Calculated Property
Pvap	357.77	kPa	896.60	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[904.18; 183.06]	kg/m3	[318.65; 896.60]	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			3.06785e+01
Coefficient B			1.67590e-01
Coefficient C			8.96600e+02
Coefficient D			2.54680e-01
Temperature range, min.			318.65
Temperature range, max.			896.60
ρl	904.18	kg/m3	318.65	Calculated Property
ρl	862.50	kg/m3	382.87	Calculated Property
ρl	818.93	kg/m3	447.08	Calculated Property
ρl	773.03	kg/m3	511.30	Calculated Property
ρl	724.13	kg/m3	575.52	Calculated Property
ρl	671.15	kg/m3	639.73	Calculated Property
ρl	612.29	kg/m3	703.95	Calculated Property
ρl	543.89	kg/m3	768.17	Calculated Property
ρl	456.01	kg/m3	832.38	Calculated Property
ρl	183.06	kg/m3	896.60	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)
• 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
• 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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