Chemical Properties of Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, gamma-lactone, triacetate (CAS 97101-00-3)

InChI

InChI=1S/C13H16O8/c1-6(14)18-9-4-13(21-8(3)16)5-10(20-12(13)17)11(9)19-7(2)15/h9-11H,4-5H2,1-3H3

InChI Key

MPLSNFXRNHWLOA-UHFFFAOYSA-N

Formula

C13H16O8

SMILES

CC(=O)OC1CC2(OC(C)=O)CC(OC2=O)C1OC(C)=O

Molecular Weight¹

300.26

CAS

97101-00-3

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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	[300.33; 702.57]	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			-4.58900e+01
Coefficient B			1.56036e+00
Coefficient C			-1.16720e-03
Coefficient D			3.55300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	300.33	J/mol×K	273.00	Calculated Property
Cp,gas	375.78	J/mol×K	353.78	Calculated Property
Cp,gas	440.92	J/mol×K	434.56	Calculated Property
Cp,gas	496.87	J/mol×K	515.33	Calculated Property
Cp,gas	544.76	J/mol×K	596.11	Calculated Property
Cp,gas	585.71	J/mol×K	676.89	Calculated Property
Cp,gas	620.84	J/mol×K	757.67	Calculated Property
Cp,gas	651.28	J/mol×K	838.44	Calculated Property
Cp,gas	678.15	J/mol×K	919.22	Calculated Property
Cp,gas	702.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, gamma-lactone, triacetate.

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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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