Chemical Properties of Tristearin (CAS 555-43-1)

InChI

InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3

InChI Key

DCXXMTOCNZCJGO-UHFFFAOYSA-N

Formula

C57H110O6

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

Molecular Weight¹

891.48

CAS

555-43-1

Other Names

• 1,2,3-Propanetriyl trioctadecanoate
• 1,2,3-propanetriyl tri(octadecanoate)
• Dynasan 118
• Glycowax S 932
• Hardened oil
• Octadecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester
• Spezialfett 118
• Stearic triglyceride
• Stearin
• Stearoyl triglyceride
• Trioctadecanoin
• glycerol trioctadecanoate
• glycerol tristearate
• glyceryl tristearate
• octadecanoic acid, 1,2,3-propanetriyl ester
• stearic acid triglyceride
• stearic acid triglycerin ester
• stearin, tri-

• 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).
• 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	-35806.70 ± 1.80	kJ/mol	NIST
ΔfH°gas	-2107.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	[115.71; 197.55]	kJ/mol
ΔfusH°	115.71	kJ/mol	Measurement and modelling of binary (solid + liquid + vapour) equilibria involving lipids and CO2
ΔfusH°	197.55	kJ/mol	Thermal Properties of Tristearin by Adiabatic and Differential Scanning Calorimetry
ΔvapH°	236.20 ± 8.30	kJ/mol	NIST
IE	10.59	eV	Relay (1.0) Calculated Property
log10WS	-15.24		Relay (1.0) Calculated Property
logPoct/wat	18.769		Crippen Calculated Property
McVol	836.310	ml/mol	McGowan Calculated Property
Pc	224.98	kPa	Joback Calculated Property
S°liquid	1534.70	J/mol×K	NIST
Tboil	859.77	K	Relay (1.0) Calculated Property
Tc	994.17	K	Relay (1.0) Calculated Property
Tfus	[330.00; 346.60]	K
Tfus	346.60	K	Solid Liquid Equilibria in the Binary Systems of Saturated Fatty Acids or Triglycerides (C12 to C18) + Hexadecane
Tfus	345.75	K	Solid Liquid Equilibrium of Binary Mixtures Containing Fatty Acids and Triacylglycerols
Tfus	344.60 ± 2.00	K	NIST
Tfus	330.00 ± 1.00	K	NIST
Ttriple	[327.20; 346.30]	K
Ttriple	336.70 ± 1.00	K	NIST
Ttriple	346.30 ± 1.00	K	NIST
Ttriple	328.30 ± 1.00	K	NIST
Ttriple	327.20 ± 0.20	K	NIST
Ttriple	345.70 ± 0.20	K	NIST
Ttriple	327.20 ± 0.20	K	NIST
Ttriple	345.70 ± 0.20	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	[1969.00; 1975.00]	J/mol×K	[346.50; 353.00]
Cp,liquid	1969.00	J/mol×K	346.50	NIST
Cp,liquid	1975.00	J/mol×K	353.00	NIST
ΔfusH	[203.26; 203.26]	kJ/mol	[345.70; 345.70]
ΔfusH	203.26	kJ/mol	345.70	NIST
ΔfusH	203.26	kJ/mol	345.70	NIST
ΔvapH	[167.50; 174.90]	kJ/mol	[506.00; 554.50]
ΔvapH	174.90	kJ/mol	506.00	NIST
ΔvapH	167.50	kJ/mol	554.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1263.36; 2984.88]	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			2.56200e+01
Coefficient B			5.26036e+00
Coefficient C			-2.79640e-03
Coefficient D			4.95300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	1263.36	J/mol×K	273.00	Calculated Property
Cp,gas	1558.56	J/mol×K	353.78	Calculated Property
Cp,gas	1824.12	J/mol×K	434.56	Calculated Property
Cp,gas	2061.61	J/mol×K	515.33	Calculated Property
Cp,gas	2272.60	J/mol×K	596.11	Calculated Property
Cp,gas	2458.66	J/mol×K	676.89	Calculated Property
Cp,gas	2621.35	J/mol×K	757.67	Calculated Property
Cp,gas	2762.24	J/mol×K	838.44	Calculated Property
Cp,gas	2882.89	J/mol×K	919.22	Calculated Property
Cp,gas	2984.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.3391215; 5.4074999e-09]	Pa×s	[341.74; 3141.31]	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			-2.12271e+01
Coefficient B			6.88454e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			341.74
Temperature range, max.			3141.31
η	0.3391215	Pa×s	341.74	Calculated Property
η	0.0000230	Pa×s	652.80	Calculated Property
η	0.0000008	Pa×s	963.86	Calculated Property
η	0.0000001	Pa×s	1274.93	Calculated Property
η	4.6386773e-08	Pa×s	1585.99	Calculated Property
η	2.2765328e-08	Pa×s	1897.06	Calculated Property
η	1.3653590e-08	Pa×s	2208.12	Calculated Property
η	9.2907485e-09	Pa×s	2519.18	Calculated Property
η	6.8802873e-09	Pa×s	2830.25	Calculated Property
η	5.4074999e-09	Pa×s	3141.31	Calculated Property

Similar Compounds

Find more compounds similar to Tristearin.

Mixtures

• Propane, 1-bromo- + Tristearin
• Hexadecane + Tristearin
• Carbon dioxide + Tristearin
• Tristearin + Sulfur hexafluoride
• Nitrogen + Tristearin
• Tripalmitin + Tristearin
• Tristearin + n-Hexadecanoic acid
• 9,12-Octadecadienoic acid (Z,Z)- + Tristearin

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
• Measurement and modelling of binary (solid + liquid + vapour) equilibria involving lipids and CO2
• Solid Liquid Equilibria in the Binary Systems of Saturated Fatty Acids or Triglycerides (C12 to C18) + Hexadecane
• Thermal Properties of Tristearin by Adiabatic and Differential Scanning Calorimetry
• Solid Liquid Equilibrium of Binary Mixtures Containing Fatty Acids and Triacylglycerols
• Solubilities of Fatty Acids and Triglycerides in 1-Bromopropane
• Phase Equilibria of Glycerol Tristearate and Glycerol Trioleate in Carbon Dioxide and Sulfur Hexafluoride
• Joback Method
• McGowan Method
• NIST Webbook

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