Chemical Properties of Fumaric acid, monoamide, N-(2-fluorophenyl)-, pentafluorobenzyl ester

InChI

InChI=1S/C17H9F6NO3/c18-9-3-1-2-4-10(9)24-11(25)5-6-12(26)27-7-8-13(19)15(21)17(23)16(22)14(8)20/h1-6H,7H2,(H,24,25)/b6-5+

InChI Key

TWIQGJNZRLXITI-AATRIKPKSA-N

Formula

C17H9F6NO3

SMILES

O=C(C=CC(=O)OCc1c(F)c(F)c(F)c(F)c1F)Nc1ccccc1F

Molecular Weight¹

389.25

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.8202		Relay (1.0) Calculated Property
ΔfG°	-1102.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-1215.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.70	kJ/mol	Joback Calculated Property
ΔvapH°	104.47	kJ/mol	Relay (1.0) Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
log10WS	-6.52		Relay (1.0) Calculated Property
logPoct/wat	3.759		Crippen Calculated Property
McVol	228.180	ml/mol	McGowan Calculated Property
Pc	1774.35	kPa	Joback Calculated Property
Inp	[2458.00; 2458.00]
Inp	2458.00		NIST
Inp	2458.00		NIST
Tboil	620.06	K	Relay (1.0) Calculated Property
Tc	879.76	K	Relay (1.0) Calculated Property
Tfus	392.78	K	Relay (1.0) Calculated Property
Vc	0.804	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[649.72; 696.54]	J/mol×K	[851.71; 1056.11]
Cp,gas	649.72	J/mol×K	851.71	Joback Calculated Property
Cp,gas	659.46	J/mol×K	885.78	Joback Calculated Property
Cp,gas	668.38	J/mol×K	919.84	Joback Calculated Property
Cp,gas	676.53	J/mol×K	953.91	Joback Calculated Property
Cp,gas	683.92	J/mol×K	987.97	Joback Calculated Property
Cp,gas	690.58	J/mol×K	1022.04	Joback Calculated Property
Cp,gas	696.54	J/mol×K	1056.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, monoamide, N-(2-fluorophenyl)-, pentafluorobenzyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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