Chemical Properties of 4-Chloro-2,3,5,6-tetracarboxycyclohexadiene-2,5-one-1 (CAS 116277-81-7)

InChI

InChI=1S/C10H5ClO9/c11-5-1(7(13)14)3(9(17)18)6(12)4(10(19)20)2(5)8(15)16/h5H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

InChI Key

LKHSBTWRNUYTOY-UHFFFAOYSA-N

Formula

C10H5ClO9

SMILES

O=C(O)C1=C(C(=O)O)C(Cl)C(C(=O)O)=C(C(=O)O)C1=O

Molecular Weight¹

304.59

CAS

116277-81-7

• 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	[251.02; 496.07]	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			6.86700e+01
Coefficient B			7.67600e-01
Coefficient C			-3.74400e-04
Coefficient D			3.42000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	251.02	J/mol×K	273.00	Calculated Property
Cp,gas	294.88	J/mol×K	353.78	Calculated Property
Cp,gas	334.34	J/mol×K	434.56	Calculated Property
Cp,gas	369.49	J/mol×K	515.33	Calculated Property
Cp,gas	400.45	J/mol×K	596.11	Calculated Property
Cp,gas	427.31	J/mol×K	676.89	Calculated Property
Cp,gas	450.20	J/mol×K	757.67	Calculated Property
Cp,gas	469.22	J/mol×K	838.44	Calculated Property
Cp,gas	484.47	J/mol×K	919.22	Calculated Property
Cp,gas	496.07	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Chloro-2,3,5,6-tetracarboxycyclohexadiene-2,5-one-1.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.