Chemical Properties of Fumaric acid, 4-chlorobenzyl 2-chloro-6-fluorophenyl ester

InChI

InChI=1S/C17H11Cl2FO4/c18-12-6-4-11(5-7-12)10-23-15(21)8-9-16(22)24-17-13(19)2-1-3-14(17)20/h1-9H,10H2/b9-8+

InChI Key

NANSSLAJRASVIG-CMDGGOBGSA-N

Formula

C17H11Cl2FO4

SMILES

O=C(C=CC(=O)Oc1c(F)cccc1Cl)OCc1ccc(Cl)cc1

Molecular Weight¹

369.17

• 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	0.7770		Relay (1.0) Calculated Property
ΔfG°	-318.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-632.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.95	kJ/mol	Joback Calculated Property
ΔvapH°	111.89	kJ/mol	Relay (1.0) Calculated Property
IE	8.88	eV	Relay (1.0) Calculated Property
log10WS	-5.75		Relay (1.0) Calculated Property
logPoct/wat	4.337		Crippen Calculated Property
McVol	239.700	ml/mol	McGowan Calculated Property
Pc	2051.17	kPa	Joback Calculated Property
Inp	[2604.00; 2604.00]
Inp	2604.00		NIST
Inp	2604.00		NIST
Tboil	632.79	K	Relay (1.0) Calculated Property
Tc	913.68	K	Relay (1.0) Calculated Property
Tfus	344.03	K	Relay (1.0) Calculated Property
Vc	0.839	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[632.81; 677.37]	J/mol×K	[887.53; 1125.09]
Cp,gas	632.81	J/mol×K	887.53	Joback Calculated Property
Cp,gas	642.73	J/mol×K	927.12	Joback Calculated Property
Cp,gas	651.60	J/mol×K	966.72	Joback Calculated Property
Cp,gas	659.46	J/mol×K	1006.31	Joback Calculated Property
Cp,gas	666.34	J/mol×K	1045.91	Joback Calculated Property
Cp,gas	672.30	J/mol×K	1085.50	Joback Calculated Property
Cp,gas	677.37	J/mol×K	1125.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-chlorobenzyl 2-chloro-6-fluorophenyl ester.

Sources

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

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