Chemical Properties of 1,2-Diaceto-3-stearin (CAS 26836-44-2)

InChI

InChI=1S/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h24H,4-21H2,1-3H3

InChI Key

WSYNAKWAAXYNMW-UHFFFAOYSA-N

Formula

C25H46O6

SMILES

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

Molecular Weight¹

442.63

CAS

26836-44-2

Other Names

• 2,3-Bis(acetyloxy)propyl stearate
• Glycerol, 1-octadecanoate, diacetate
• NSC 83201
• Stearic acid, 2,3-dihydroxypropyl ester diacetate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.2286		Relay (1.0) Calculated Property
ΔfH°gas	-1476.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	70.09	kJ/mol	Joback Calculated Property
ΔvapH°	139.64	kJ/mol	Relay (1.0) Calculated Property
IE	9.60	eV	Relay (1.0) Calculated Property
log10WS	-6.17		Relay (1.0) Calculated Property
logPoct/wat	6.286		Crippen Calculated Property
McVol	385.430	ml/mol	McGowan Calculated Property
Pc	773.75	kPa	Joback Calculated Property
Tboil	654.73	K	Relay (1.0) Calculated Property
Tc	823.80	K	Relay (1.0) Calculated Property
Tfus	[308.00; 308.00]	K
Tfus	308.00 ± 0.20	K	NIST
Tfus	308.00 ± 0.20	K	NIST
Vc	1.485	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[584.52; 1333.97]	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			5.47080e+01
Coefficient B			2.22036e+00
Coefficient C			-1.05560e-03
Coefficient D			1.14500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	584.52	J/mol×K	273.00	Calculated Property
Cp,gas	713.17	J/mol×K	353.78	Calculated Property
Cp,gas	829.64	J/mol×K	434.56	Calculated Property
Cp,gas	934.27	J/mol×K	515.33	Calculated Property
Cp,gas	1027.44	J/mol×K	596.11	Calculated Property
Cp,gas	1109.50	J/mol×K	676.89	Calculated Property
Cp,gas	1180.83	J/mol×K	757.67	Calculated Property
Cp,gas	1241.77	J/mol×K	838.44	Calculated Property
Cp,gas	1292.70	J/mol×K	919.22	Calculated Property
Cp,gas	1333.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0503023; 0.0000203]	Pa×s	[308.00; 814.24]	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			-1.55592e+01
Coefficient B			3.87142e+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.			308.00
Temperature range, max.			814.24
η	0.0503023	Pa×s	308.00	Calculated Property
η	0.0072212	Pa×s	364.25	Calculated Property
η	0.0017424	Pa×s	420.50	Calculated Property
η	0.0005880	Pa×s	476.75	Calculated Property
η	0.0002496	Pa×s	532.99	Calculated Property
η	0.0001248	Pa×s	589.24	Calculated Property
η	0.0000704	Pa×s	645.49	Calculated Property
η	0.0000435	Pa×s	701.74	Calculated Property
η	0.0000289	Pa×s	757.99	Calculated Property
η	0.0000203	Pa×s	814.24	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Diaceto-3-stearin.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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