Chemical Properties of Fumaric acid, naphth-1-yl 2-fluorophenyl ester

InChI

InChI=1S/C20H13FO4/c21-16-9-3-4-10-18(16)25-20(23)13-12-19(22)24-17-11-5-7-14-6-1-2-8-15(14)17/h1-13H/b13-12+

InChI Key

CTVFZJUGOLYCFR-OUKQBFOZSA-N

Formula

C20H13FO4

SMILES

O=C(C=CC(=O)Oc1cccc2ccccc12)Oc1ccccc1F

Molecular Weight¹

336.31

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	43.90	kJ/mol	Joback Calculated Property
IE	8.29	eV	Relay (1.0) Calculated Property
log10WS	-5.52		Relay (1.0) Calculated Property
logPoct/wat	4.046		Crippen Calculated Property
McVol	238.030	ml/mol	McGowan Calculated Property
Inp	[2718.00; 2718.00]
Inp	2718.00		NIST
Inp	2718.00		NIST
Tboil	672.52	K	Relay (1.0) Calculated Property
Tfus	373.88	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[306.22; 709.94]	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			-4.32200e+01
Coefficient B			1.54550e+00
Coefficient C			-1.04024e-03
Coefficient D			2.47900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	306.22	J/mol×K	273.00	Calculated Property
Cp,gas	384.33	J/mol×K	353.78	Calculated Property
Cp,gas	452.29	J/mol×K	434.56	Calculated Property
Cp,gas	510.90	J/mol×K	515.33	Calculated Property
Cp,gas	560.93	J/mol×K	596.11	Calculated Property
Cp,gas	603.18	J/mol×K	676.89	Calculated Property
Cp,gas	638.42	J/mol×K	757.67	Calculated Property
Cp,gas	667.44	J/mol×K	838.44	Calculated Property
Cp,gas	691.01	J/mol×K	919.22	Calculated Property
Cp,gas	709.94	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, naphth-1-yl 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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