Chemical Properties of «beta»-D-Glucopyranose, 1,6-anhydro-, triacetate (CAS 13242-55-2)

InChI

InChI=1S/C12H16O8/c1-5(13)17-9-8-4-16-12(20-8)11(19-7(3)15)10(9)18-6(2)14/h8-12H,4H2,1-3H3/t8-,9+,10-,11+,12+/m1/s1

InChI Key

BAKQMOSGYGQJOJ-LVEVGFFFSA-N

Formula

C12H16O8

SMILES

CC(=O)OC1C2COC(O2)C(OC(C)=O)C1OC(C)=O

Molecular Weight¹

288.25

CAS

13242-55-2

Other Names

• .beta.-D-Glucopyranose, 1,6-anhydro-, triacetate
• 1,6-Anhydro-2,3,4-tri-O-acetyl-b-d-glucopyranose
• 1,6-Anhydro-b-d-glucopyranose triacetate
• 1,6-Anhydro-«beta»-D-glucopyranose triacetate
• 1,6-anhydro-«beta»-D-glucose triacetate
• 2,3,4-Tri-O-acetyl-1,6-anhydro-b-d-glucopyranose
• 6,8-Dioxabicyclo[3.2.1]octane, b-d-glucopyranose deriv.
• Levoglucosan, triacetate
• Triacetyllevoglucosan

• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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	[293.91; 684.80]	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			9.94000e+00
Coefficient B			1.17656e+00
Coefficient C			-4.98800e-04
Coefficient D			-2.90000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	293.91	J/mol×K	273.00	Calculated Property
Cp,gas	363.62	J/mol×K	353.78	Calculated Property
Cp,gas	426.79	J/mol×K	434.56	Calculated Property
Cp,gas	483.40	J/mol×K	515.33	Calculated Property
Cp,gas	533.44	J/mol×K	596.11	Calculated Property
Cp,gas	576.90	J/mol×K	676.89	Calculated Property
Cp,gas	613.78	J/mol×K	757.67	Calculated Property
Cp,gas	644.06	J/mol×K	838.44	Calculated Property
Cp,gas	667.74	J/mol×K	919.22	Calculated Property
Cp,gas	684.80	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0038278; 0.0006290]	Pa×s	[383.15; 642.23]	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			-1.00422e+01
Coefficient B			1.71525e+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.			383.15
Temperature range, max.			642.23
η	0.0038278	Pa×s	383.15	Calculated Property
η	0.0027995	Pa×s	411.94	Calculated Property
η	0.0021329	Pa×s	440.72	Calculated Property
η	0.0016801	Pa×s	469.51	Calculated Property
η	0.0013604	Pa×s	498.30	Calculated Property
η	0.0011273	Pa×s	527.08	Calculated Property
η	0.0009525	Pa×s	555.87	Calculated Property
η	0.0008182	Pa×s	584.66	Calculated Property
η	0.0007130	Pa×s	613.45	Calculated Property
η	0.0006290	Pa×s	642.23	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-D-Glucopyranose, 1,6-anhydro-, triacetate.

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, 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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