Chemical Properties of L-xylo-hexulosonic acid, methyl ester (CAS 3031-98-9)

InChI

InChI=1S/C7H12O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-5,8-11H,2H2,1H3

InChI Key

KPHIBLNUVRGOGU-UHFFFAOYSA-N

Formula

C7H12O7

SMILES

COC(=O)C(=O)C(O)C(O)C(O)CO

Molecular Weight¹

208.17

CAS

3031-98-9

Other Names

• L-xylo-2-Hexulosonic acid, methyl ester

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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 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	[220.30; 453.89]	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			4.54110e+01
Coefficient B			7.39720e-01
Coefficient C			-3.74900e-04
Coefficient D			4.36600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	220.30	J/mol×K	273.00	Calculated Property
Cp,gas	262.12	J/mol×K	353.78	Calculated Property
Cp,gas	299.65	J/mol×K	434.56	Calculated Property
Cp,gas	333.03	J/mol×K	515.33	Calculated Property
Cp,gas	362.39	J/mol×K	596.11	Calculated Property
Cp,gas	387.89	J/mol×K	676.89	Calculated Property
Cp,gas	409.65	J/mol×K	757.67	Calculated Property
Cp,gas	427.81	J/mol×K	838.44	Calculated Property
Cp,gas	442.51	J/mol×K	919.22	Calculated Property
Cp,gas	453.89	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008744; 0.0000010]	Pa×s	[459.19; 719.51]	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			-2.57647e+01
Coefficient B			8.59729e+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.			459.19
Temperature range, max.			719.51
η	0.0008744	Pa×s	459.19	Calculated Property
η	0.0002883	Pa×s	488.11	Calculated Property
η	0.0001076	Pa×s	517.04	Calculated Property
η	0.0000446	Pa×s	545.96	Calculated Property
η	0.0000202	Pa×s	574.89	Calculated Property
η	0.0000099	Pa×s	603.81	Calculated Property
η	0.0000051	Pa×s	632.74	Calculated Property
η	0.0000028	Pa×s	661.66	Calculated Property
η	0.0000016	Pa×s	690.59	Calculated Property
η	0.0000010	Pa×s	719.51	Calculated Property

Similar Compounds

Find more compounds similar to L-xylo-hexulosonic acid, methyl ester.

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

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.
These property values are available through the Cheméo API. A free account gives you an access key.