Chemical Properties of 2,3,4-Trimethyllevoglucosan (CAS 2951-86-2)

InChI

InChI=1S/C9H16O5/c1-10-6-5-4-13-9(14-5)8(12-3)7(6)11-2/h5-9H,4H2,1-3H3

InChI Key

ZZSLTIGBKYUBSG-UHFFFAOYSA-N

Formula

C9H16O5

SMILES

COC1C2COC(O2)C(OC)C1OC

Molecular Weight¹

204.22

CAS

2951-86-2

Other Names

• 1,6-Anhydro-«beta»-D-glucose, trimethyl ether

• 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	[227.47; 561.20]	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			1.29400e+01
Coefficient B			8.66360e-01
Coefficient C			-2.86400e-04
Coefficient D			-3.17000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	227.47	J/mol×K	273.00	Calculated Property
Cp,gas	282.19	J/mol×K	353.78	Calculated Property
Cp,gas	332.74	J/mol×K	434.56	Calculated Property
Cp,gas	379.01	J/mol×K	515.33	Calculated Property
Cp,gas	420.90	J/mol×K	596.11	Calculated Property
Cp,gas	458.32	J/mol×K	676.89	Calculated Property
Cp,gas	491.15	J/mol×K	757.67	Calculated Property
Cp,gas	519.31	J/mol×K	838.44	Calculated Property
Cp,gas	542.70	J/mol×K	919.22	Calculated Property
Cp,gas	561.20	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012049; 0.0005974]	Pa×s	[327.14; 514.63]	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			-8.64679e+00
Coefficient B			6.29880e+02
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.			327.14
Temperature range, max.			514.63
η	0.0012049	Pa×s	327.14	Calculated Property
η	0.0010737	Pa×s	347.97	Calculated Property
η	0.0009693	Pa×s	368.80	Calculated Property
η	0.0008847	Pa×s	389.64	Calculated Property
η	0.0008151	Pa×s	410.47	Calculated Property
η	0.0007568	Pa×s	431.30	Calculated Property
η	0.0007076	Pa×s	452.13	Calculated Property
η	0.0006655	Pa×s	472.97	Calculated Property
η	0.0006291	Pa×s	493.80	Calculated Property
η	0.0005974	Pa×s	514.63	Calculated Property

Similar Compounds

Find more compounds similar to 2,3,4-Trimethyllevoglucosan.

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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