Chemical Properties of Fumaric acid, monoamide, N-(2-fluorophenyl)-, 4-chloro-3-methylphenyl ester

InChI

InChI=1S/C17H13ClFNO3/c1-11-10-12(6-7-13(11)18)23-17(22)9-8-16(21)20-15-5-3-2-4-14(15)19/h2-10H,1H3,(H,20,21)/b9-8+

InChI Key

NMBCZTDHGNNYTG-CMDGGOBGSA-N

Formula

C17H13ClFNO3

SMILES

Cc1cc(OC(=O)C=CC(=O)Nc2ccccc2F)ccc1Cl

Molecular Weight¹

333.74

• 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	0.7769		Relay (1.0) Calculated Property
ΔfG°	-111.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-512.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.66	kJ/mol	Joback Calculated Property
ΔvapH°	109.23	kJ/mol	Relay (1.0) Calculated Property
IE	8.34	eV	Relay (1.0) Calculated Property
log10WS	-5.31		Relay (1.0) Calculated Property
logPoct/wat	3.888		Crippen Calculated Property
McVol	231.570	ml/mol	McGowan Calculated Property
Pc	2181.56	kPa	Joback Calculated Property
Inp	[2882.00; 2882.00]
Inp	2882.00		NIST
Inp	2882.00		NIST
Tboil	638.57	K	Relay (1.0) Calculated Property
Tc	960.55	K	Relay (1.0) Calculated Property
Tfus	398.68	K	Relay (1.0) Calculated Property
Vc	0.800	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[637.86; 689.27]	J/mol×K	[877.85; 1114.06]
Cp,gas	637.86	J/mol×K	877.85	Joback Calculated Property
Cp,gas	648.73	J/mol×K	917.22	Joback Calculated Property
Cp,gas	658.60	J/mol×K	956.59	Joback Calculated Property
Cp,gas	667.52	J/mol×K	995.95	Joback Calculated Property
Cp,gas	675.57	J/mol×K	1035.32	Joback Calculated Property
Cp,gas	682.80	J/mol×K	1074.69	Joback Calculated Property
Cp,gas	689.27	J/mol×K	1114.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, monoamide, N-(2-fluorophenyl)-, 4-chloro-3-methylphenyl ester.

Sources

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

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