Chemical Properties of Fumaric acid, monoamide, N-methyl-N-phenyl-, pentafluorobenzyl ester

InChI

InChI=1S/C18H12F5NO3/c1-24(10-5-3-2-4-6-10)12(25)7-8-13(26)27-9-11-14(19)16(21)18(23)17(22)15(11)20/h2-8H,9H2,1H3/b8-7+

InChI Key

ZWVQSLFQAZDRNB-BQYQJAHWSA-N

Formula

C18H12F5NO3

SMILES

CN(C(=O)C=CC(=O)OCc1c(F)c(F)c(F)c(F)c1F)c1ccccc1

Molecular Weight¹

385.28

• 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	0.8007		Relay (1.0) Calculated Property
ΔfG°	-868.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-1054.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.52	kJ/mol	Joback Calculated Property
ΔvapH°	101.38	kJ/mol	Relay (1.0) Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-6.08		Relay (1.0) Calculated Property
logPoct/wat	3.644		Crippen Calculated Property
McVol	240.500	ml/mol	McGowan Calculated Property
Pc	1700.50	kPa	Joback Calculated Property
Inp	[2382.00; 2382.00]
Inp	2382.00		NIST
Inp	2382.00		NIST
Tboil	629.54	K	Relay (1.0) Calculated Property
Tc	873.63	K	Relay (1.0) Calculated Property
Tfus	373.91	K	Relay (1.0) Calculated Property
Vc	0.856	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[688.02; 742.95]	J/mol×K	[832.61; 1036.84]
Cp,gas	688.02	J/mol×K	832.61	Joback Calculated Property
Cp,gas	699.20	J/mol×K	866.65	Joback Calculated Property
Cp,gas	709.51	J/mol×K	900.69	Joback Calculated Property
Cp,gas	719.00	J/mol×K	934.73	Joback Calculated Property
Cp,gas	727.71	J/mol×K	968.77	Joback Calculated Property
Cp,gas	735.68	J/mol×K	1002.80	Joback Calculated Property
Cp,gas	742.95	J/mol×K	1036.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, monoamide, N-methyl-N-phenyl-, pentafluorobenzyl ester.

Sources

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

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