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

• 1,2-Diaceto-3-stearin
• 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°	65.34	kJ/mol	Joback Calculated Property
ΔvapH°	138.30	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	829.55	kPa	Joback Calculated Property
Tboil	654.73	K	Relay (1.0) Calculated Property
Tc	820.23	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	1.483	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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1332.11; 1412.30]	J/mol×K	[999.83; 1233.94]
Cp,gas	1332.11	J/mol×K	999.83	Joback Calculated Property
Cp,gas	1350.36	J/mol×K	1038.85	Joback Calculated Property
Cp,gas	1366.61	J/mol×K	1077.87	Joback Calculated Property
Cp,gas	1380.90	J/mol×K	1116.88	Joback Calculated Property
Cp,gas	1393.25	J/mol×K	1155.90	Joback Calculated Property
Cp,gas	1403.71	J/mol×K	1194.92	Joback Calculated Property
Cp,gas	1412.30	J/mol×K	1233.94	Joback Calculated Property
Cp,solid	904.20	J/mol×K	298.20	NIST
η	[0.0000157; 0.0002679]	Pa×s	[572.99; 999.83]
η	0.0002679	Pa×s	572.99	Joback Calculated Property
η	0.0001286	Pa×s	644.13	Joback Calculated Property
η	0.0000714	Pa×s	715.27	Joback Calculated Property
η	0.0000441	Pa×s	786.41	Joback Calculated Property
η	0.0000295	Pa×s	857.55	Joback Calculated Property
η	0.0000210	Pa×s	928.69	Joback Calculated Property
η	0.0000157	Pa×s	999.83	Joback 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.