Chemical Properties of Tricaproin (CAS 621-70-5)

InChI

InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3

InChI Key

MAYCICSNZYXLHB-UHFFFAOYSA-N

Formula

C21H38O6

SMILES

CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC

Molecular Weight¹

386.52

CAS

621-70-5

Other Names

• Caproic triglyceride
• Glycerol tricaproate
• Glycerol trihexanoate
• Glyceryl tricaproate
• Hexanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester
• Hexanoic acid, 1,2,3-propanetriyl ester
• Hexanoin, tri-
• NSC 406885
• Tricapronin
• Tricaproylglycerol
• Trihexanoin
• Trihexanoyl glycerol

• ω : Acentric Factor.
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	753.00	J/mol×K	313.00	NIST
ΔvapH	[94.20; 99.90]	kJ/mol	[349.00; 383.00]
ΔvapH	99.90	kJ/mol	349.00	NIST
ΔvapH	94.20	kJ/mol	383.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[499.67; 1127.60]	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			5.83440e+01
Coefficient B			1.84036e+00
Coefficient C			-8.38000e-04
Coefficient D			6.69000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	499.67	J/mol×K	273.00	Calculated Property
Cp,gas	607.50	J/mol×K	353.78	Calculated Property
Cp,gas	705.33	J/mol×K	434.56	Calculated Property
Cp,gas	793.35	J/mol×K	515.33	Calculated Property
Cp,gas	871.79	J/mol×K	596.11	Calculated Property
Cp,gas	940.86	J/mol×K	676.89	Calculated Property
Cp,gas	1000.76	J/mol×K	757.67	Calculated Property
Cp,gas	1051.71	J/mol×K	838.44	Calculated Property
Cp,gas	1093.92	J/mol×K	919.22	Calculated Property
Cp,gas	1127.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[4.4686143; 0.0000400]	Pa×s	[213.15; 732.33]	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			-1.48988e+01
Coefficient B			3.49478e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			213.15
Temperature range, max.			732.33
η	4.4686143	Pa×s	213.15	Calculated Property
η	0.1359927	Pa×s	270.84	Calculated Property
η	0.0141088	Pa×s	328.52	Calculated Property
η	0.0028802	Pa×s	386.21	Calculated Property
η	0.0008886	Pa×s	443.90	Calculated Property
η	0.0003593	Pa×s	501.58	Calculated Property
η	0.0001751	Pa×s	559.27	Calculated Property
η	0.0000976	Pa×s	616.96	Calculated Property
η	0.0000602	Pa×s	674.64	Calculated Property
η	0.0000400	Pa×s	732.33	Calculated Property

Similar Compounds

Find more compounds similar to Tricaproin.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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