Chemical Properties of Fumaric acid, 4-cyanophenyl 3-chlorophenyl ester

InChI

InChI=1S/C17H10ClNO4/c18-13-2-1-3-15(10-13)23-17(21)9-8-16(20)22-14-6-4-12(11-19)5-7-14/h1-10H/b9-8+

InChI Key

UBZWUVWISGRVPC-CMDGGOBGSA-N

Formula

C17H10ClNO4

SMILES

N#Cc1ccc(OC(=O)C=CC(=O)Oc2cccc(Cl)c2)cc1

Molecular Weight¹

327.72

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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

Property	Value	Unit	Source
ΔfusH°	41.73	kJ/mol	Joback Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-5.69		Relay (1.0) Calculated Property
logPoct/wat	3.279		Crippen Calculated Property
McVol	227.070	ml/mol	McGowan Calculated Property
Inp	[3175.00; 3175.00]
Inp	3175.00		NIST
Inp	3175.00		NIST

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 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	[290.16; 623.63]	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			1.47500e+01
Coefficient B			1.19400e+00
Coefficient C			-7.13320e-04
Coefficient D			1.28200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	290.16	J/mol×K	273.00	Calculated Property
Cp,gas	353.56	J/mol×K	353.78	Calculated Property
Cp,gas	409.43	J/mol×K	434.56	Calculated Property
Cp,gas	458.17	J/mol×K	515.33	Calculated Property
Cp,gas	500.19	J/mol×K	596.11	Calculated Property
Cp,gas	535.89	J/mol×K	676.89	Calculated Property
Cp,gas	565.68	J/mol×K	757.67	Calculated Property
Cp,gas	589.96	J/mol×K	838.44	Calculated Property
Cp,gas	609.14	J/mol×K	919.22	Calculated Property
Cp,gas	623.63	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-cyanophenyl 3-chlorophenyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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