Chemical Properties of 3-Fluorobenzoic acid, 4-cyanophenyl ester

InChI

InChI=1S/C14H8FNO2/c15-12-3-1-2-11(8-12)14(17)18-13-6-4-10(9-16)5-7-13/h1-8H

InChI Key

NHVRPBNIRMXORF-UHFFFAOYSA-N

Formula

C14H8FNO2

SMILES

N#Cc1ccc(OC(=O)c2cccc(F)c2)cc1

Molecular Weight¹

241.22

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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
ΔfH°gas	-217.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.69	kJ/mol	Joback Calculated Property
IE	9.23	eV	Relay (1.0) Calculated Property
log10WS	-4.42		Relay (1.0) Calculated Property
logPoct/wat	2.917		Crippen Calculated Property
McVol	171.190	ml/mol	McGowan Calculated Property
Inp	[1905.00; 1905.00]
Inp	1905.00		NIST
Inp	1905.00		NIST
Tboil	615.85	K	Relay (1.0) Calculated Property
Tfus	366.51	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[439.52; 490.21]	J/mol×K	[760.68; 1004.63]
Cp,gas	439.52	J/mol×K	760.68	Joback Calculated Property
Cp,gas	450.33	J/mol×K	801.34	Joback Calculated Property
Cp,gas	460.14	J/mol×K	842.00	Joback Calculated Property
Cp,gas	469.00	J/mol×K	882.66	Joback Calculated Property
Cp,gas	476.94	J/mol×K	923.31	Joback Calculated Property
Cp,gas	484.00	J/mol×K	963.97	Joback Calculated Property
Cp,gas	490.21	J/mol×K	1004.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluorobenzoic acid, 4-cyanophenyl 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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