Chemical Properties of Fumaric acid, 2,6-dimethoxyphenyl 2-fluorophenyl ester

InChI

InChI=1S/C18H15FO6/c1-22-14-8-5-9-15(23-2)18(14)25-17(21)11-10-16(20)24-13-7-4-3-6-12(13)19/h3-11H,1-2H3/b11-10-

InChI Key

GPRRCJQCBVYZMB-ZHACJKMWSA-N

Formula

C18H15FO6

SMILES

COc1cccc(OC)c1OC(=O)/C=C/C(=O)Oc1ccccc1F

Molecular Weight¹

346.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	43.69	kJ/mol	Joback Calculated Property
ΔvapH°	112.13	kJ/mol	Relay (1.0) Calculated Property
IE	8.27	eV	Relay (1.0) Calculated Property
log10WS	-4.52		Relay (1.0) Calculated Property
logPoct/wat	2.910		Crippen Calculated Property
McVol	241.050	ml/mol	McGowan Calculated Property
Inp	[2546.00; 2546.00]
Inp	2546.00		NIST
Inp	2546.00		NIST
Tboil	647.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[338.15; 731.50]	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			5.53400e+01
Coefficient B			1.17334e+00
Coefficient C			-5.05680e-04
Coefficient D			8.50000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	338.15	J/mol×K	273.00	Calculated Property
Cp,gas	407.53	J/mol×K	353.78	Calculated Property
Cp,gas	470.43	J/mol×K	434.56	Calculated Property
Cp,gas	526.87	J/mol×K	515.33	Calculated Property
Cp,gas	576.89	J/mol×K	596.11	Calculated Property
Cp,gas	620.51	J/mol×K	676.89	Calculated Property
Cp,gas	657.75	J/mol×K	757.67	Calculated Property
Cp,gas	688.64	J/mol×K	838.44	Calculated Property
Cp,gas	713.22	J/mol×K	919.22	Calculated Property
Cp,gas	731.50	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,6-dimethoxyphenyl 2-fluorophenyl 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.
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