Chemical Properties of 1,5-Anhydro-4-O-acetyl-2,3,6-tri-O-methyl-D-glucitol (CAS 81847-57-6)

InChI

InChI=1S/C11H20O6/c1-7(12)17-11-9(5-13-2)16-6-8(14-3)10(11)15-4/h8-11H,5-6H2,1-4H3/t8-,9+,10-,11+/m0/s1

InChI Key

BPVFAUHKDUHQHN-ZRUFSTJUSA-N

Formula

C11H20O6

SMILES

COCC1OCC(OC)C(OC)C1OC(C)=O

Molecular Weight¹

248.27

CAS

81847-57-6

Other Names

• 4-O-acetyl-1,5-Anhydro-2,3,6-tri-O-methyl-D-glucitol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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

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	[287.42; 675.01]	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			6.43310e+01
Coefficient B			8.44080e-01
Coefficient C			-4.79000e-05
Coefficient D			-1.85500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	287.42	J/mol×K	273.00	Calculated Property
Cp,gas	348.74	J/mol×K	353.78	Calculated Property
Cp,gas	406.86	J/mol×K	434.56	Calculated Property
Cp,gas	461.21	J/mol×K	515.33	Calculated Property
Cp,gas	511.18	J/mol×K	596.11	Calculated Property
Cp,gas	556.20	J/mol×K	676.89	Calculated Property
Cp,gas	595.68	J/mol×K	757.67	Calculated Property
Cp,gas	629.04	J/mol×K	838.44	Calculated Property
Cp,gas	655.67	J/mol×K	919.22	Calculated Property
Cp,gas	675.01	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012792; 0.0001861]	Pa×s	[343.98; 561.77]	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			-1.16335e+01
Coefficient B			1.71026e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			343.98
Temperature range, max.			561.77
η	0.0012792	Pa×s	343.98	Calculated Property
η	0.0009226	Pa×s	368.18	Calculated Property
η	0.0006928	Pa×s	392.38	Calculated Property
η	0.0005378	Pa×s	416.58	Calculated Property
η	0.0004293	Pa×s	440.78	Calculated Property
η	0.0003508	Pa×s	464.98	Calculated Property
η	0.0002924	Pa×s	489.18	Calculated Property
η	0.0002480	Pa×s	513.37	Calculated Property
η	0.0002135	Pa×s	537.57	Calculated Property
η	0.0001861	Pa×s	561.77	Calculated Property

Similar Compounds

Find more compounds similar to 1,5-Anhydro-4-O-acetyl-2,3,6-tri-O-methyl-D-glucitol.

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
• Joback Method
• McGowan Method
• NIST Webbook

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