Chemical Properties of 4H-Oxocin-5,6-dicarboxylic acid, dimethyl ester, (Z,Z,E)-

InChI

InChI=1S/C11H12O5/c1-14-10(12)8-4-3-6-16-7-5-9(8)11(13)15-2/h3,5-7H,4H2,1-2H3/b6-3-,7-5-,9-8-

InChI Key

BEXZKZFLMYHWDZ-FKOIWDERSA-N

Formula

C11H12O5

SMILES

COC(=O)C1=C(\C(=O)OC)C/C=C\O\C=C\1

Molecular Weight¹

224.21

• 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).
• 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	[224.38; 504.56]	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			3.11800e+01
Coefficient B			7.78640e-01
Coefficient C			-2.42860e-04
Coefficient D			-6.24000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	224.38	J/mol×K	273.00	Calculated Property
Cp,gas	273.49	J/mol×K	353.78	Calculated Property
Cp,gas	318.56	J/mol×K	434.56	Calculated Property
Cp,gas	359.40	J/mol×K	515.33	Calculated Property
Cp,gas	395.82	J/mol×K	596.11	Calculated Property
Cp,gas	427.61	J/mol×K	676.89	Calculated Property
Cp,gas	454.57	J/mol×K	757.67	Calculated Property
Cp,gas	476.52	J/mol×K	838.44	Calculated Property
Cp,gas	493.25	J/mol×K	919.22	Calculated Property
Cp,gas	504.56	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021200; 0.0000918]	Pa×s	[356.86; 600.45]	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			-1.38944e+01
Coefficient B			2.76141e+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.			356.86
Temperature range, max.			600.45
η	0.0021200	Pa×s	356.86	Calculated Property
η	0.0012287	Pa×s	383.93	Calculated Property
η	0.0007651	Pa×s	410.99	Calculated Property
η	0.0005052	Pa×s	438.06	Calculated Property
η	0.0003501	Pa×s	465.12	Calculated Property
η	0.0002526	Pa×s	492.19	Calculated Property
η	0.0001885	Pa×s	519.25	Calculated Property
η	0.0001449	Pa×s	546.32	Calculated Property
η	0.0001141	Pa×s	573.38	Calculated Property
η	0.0000918	Pa×s	600.45	Calculated Property

Similar Compounds

Find more compounds similar to 4H-Oxocin-5,6-dicarboxylic acid, dimethyl ester, (Z,Z,E)-.

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.