Chemical Properties of 2,3,6-Tri-O-acetyl-1,5-Anhydro-4-O-methyl-D-mannitol

InChI

InChI=1S/C13H20O8/c1-7(14)18-5-10-12(17-4)13(21-9(3)16)11(6-19-10)20-8(2)15/h10-13H,5-6H2,1-4H3/t10-,11-,12-,13+/m0/s1

InChI Key

ZHUADJSMXLMTKC-LPWJVIDDSA-N

Formula

C13H20O8

SMILES

CO[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@H]1COC(C)=O

Molecular Weight¹

304.29

• 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	[331.71; 757.41]	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			6.23310e+01
Coefficient B			1.05088e+00
Coefficient C			-1.89500e-04
Coefficient D			-1.66300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	331.71	J/mol×K	273.00	Calculated Property
Cp,gas	403.03	J/mol×K	353.78	Calculated Property
Cp,gas	469.57	J/mol×K	434.56	Calculated Property
Cp,gas	530.80	J/mol×K	515.33	Calculated Property
Cp,gas	586.21	J/mol×K	596.11	Calculated Property
Cp,gas	635.26	J/mol×K	676.89	Calculated Property
Cp,gas	677.43	J/mol×K	757.67	Calculated Property
Cp,gas	712.20	J/mol×K	838.44	Calculated Property
Cp,gas	739.03	J/mol×K	919.22	Calculated Property
Cp,gas	757.41	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013523; 0.0001459]	Pa×s	[406.72; 647.68]	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			-1.25900e+01
Coefficient B			2.43384e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			406.72
Temperature range, max.			647.68
η	0.0013523	Pa×s	406.72	Calculated Property
η	0.0009345	Pa×s	433.49	Calculated Property
η	0.0006741	Pa×s	460.27	Calculated Property
η	0.0005041	Pa×s	487.04	Calculated Property
η	0.0003885	Pa×s	513.82	Calculated Property
η	0.0003073	Pa×s	540.59	Calculated Property
η	0.0002485	Pa×s	567.36	Calculated Property
η	0.0002048	Pa×s	594.14	Calculated Property
η	0.0001716	Pa×s	620.91	Calculated Property
η	0.0001459	Pa×s	647.68	Calculated Property

Similar Compounds

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

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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