Chemical Properties of (.+/-.)-«alpha»-Tocopherol acetate (CAS 7695-91-2)

InChI

InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3

InChI Key

ZAKOWWREFLAJOT-UHFFFAOYSA-N

Formula

C31H52O3

SMILES

CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2

Molecular Weight¹

472.74

CAS

7695-91-2

Other Names

• (+)-.alpha.-Tocopherol, O-acetyl-
• (+)-«alpha»-Tocopherol acetate
• 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl acetate
• 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate
• 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate
• DL-.alpha.-tocopherol acetate
• Vitamin E acetate
• dl-«alpha»-Tocopheryl acetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	59.66	kJ/mol	Joback Calculated Property
logPoct/wat	9.060		Crippen Calculated Property
McVol	426.340	ml/mol	McGowan Calculated Property
Inp	[3194.00; 3194.00]
Inp	3194.00		NIST
Inp	3194.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[619.10; 1503.01]	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			-5.53710e+01
Coefficient B			2.96568e+00
Coefficient C			-1.96610e-03
Coefficient D			5.58800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	619.10	J/mol×K	273.00	Calculated Property
Cp,gas	772.49	J/mol×K	353.78	Calculated Property
Cp,gas	907.96	J/mol×K	434.56	Calculated Property
Cp,gas	1027.28	J/mol×K	515.33	Calculated Property
Cp,gas	1132.22	J/mol×K	596.11	Calculated Property
Cp,gas	1224.54	J/mol×K	676.89	Calculated Property
Cp,gas	1306.02	J/mol×K	757.67	Calculated Property
Cp,gas	1378.41	J/mol×K	838.44	Calculated Property
Cp,gas	1443.48	J/mol×K	919.22	Calculated Property
Cp,gas	1503.01	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (.+/-.)-«alpha»-Tocopherol acetate.

Mixtures

• (.+/-.)-«alpha»-Tocopherol acetate + Carbon dioxide + Ethanol
• (.+/-.)-«alpha»-Tocopherol acetate + Carbon dioxide

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
• Solubility of Vitamin E Acetate in Supercritical Carbon Dioxide: Measurement and Correlation
• Solubility of Vitamin E Acetate in Supercritical Carbon Dioxide with Ethanol as Cosolvent
• Joback Method
• McGowan Method
• NIST Webbook

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