Chemical Properties of 4-Cyanobenzoic acid, 3,5-difluorophenyl ester

InChI

InChI=1S/C14H7F2NO2/c15-11-5-12(16)7-13(6-11)19-14(18)10-3-1-9(8-17)2-4-10/h1-7H

InChI Key

JJUACBTUQUZCGC-UHFFFAOYSA-N

Formula

C14H7F2NO2

SMILES

N#Cc1ccc(C(=O)Oc2cc(F)cc(F)c2)cc1

Molecular Weight¹

259.21

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-227.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-365.78	kJ/mol	Joback Calculated Property
ΔfusH°	29.38	kJ/mol	Joback Calculated Property
ΔvapH°	71.30	kJ/mol	Joback Calculated Property
log10WS	-4.57		Crippen Calculated Property
logPoct/wat	3.056		Crippen Calculated Property
McVol	172.960	ml/mol	McGowan Calculated Property
Pc	2465.36	kPa	Joback Calculated Property
Inp	[1841.20; 1841.20]
Inp	1841.20		NIST
Inp	1841.20		NIST
Tboil	764.93	K	Joback Calculated Property
Tc	999.55	K	Joback Calculated Property
Tfus	476.27	K	Joback Calculated Property
Vc	0.690	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[445.59; 493.51]	J/mol×K	[764.93; 999.55]
Cp,gas	445.59	J/mol×K	764.93	Joback Calculated Property
Cp,gas	455.75	J/mol×K	804.03	Joback Calculated Property
Cp,gas	465.01	J/mol×K	843.14	Joback Calculated Property
Cp,gas	473.38	J/mol×K	882.24	Joback Calculated Property
Cp,gas	480.91	J/mol×K	921.34	Joback Calculated Property
Cp,gas	487.61	J/mol×K	960.44	Joback Calculated Property
Cp,gas	493.51	J/mol×K	999.55	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Cyanobenzoic acid, 3,5-difluorophenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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