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

InChI

InChI=1S/C17H7ClF6O4/c18-8-2-1-3-9(19)17(8)28-11(26)5-4-10(25)27-6-7-12(20)14(22)16(24)15(23)13(7)21/h1-5H,6H2/b5-4+

InChI Key

XNJHDUTZRSLRHR-SNAWJCMRSA-N

Formula

C17H7ClF6O4

SMILES

O=C(C=CC(=O)Oc1c(F)cccc1Cl)OCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

424.68

• 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	0.8376		Relay (1.0) Calculated Property
ΔfG°	-1318.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-1379.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.60	kJ/mol	Joback Calculated Property
ΔvapH°	102.35	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
log10WS	-7.48		Relay (1.0) Calculated Property
logPoct/wat	4.380		Crippen Calculated Property
McVol	236.310	ml/mol	McGowan Calculated Property
Pc	1657.84	kPa	Joback Calculated Property
Inp	[2250.00; 2250.00]
Inp	2250.00		NIST
Inp	2250.00		NIST
Tboil	601.15	K	Relay (1.0) Calculated Property
Tc	850.82	K	Relay (1.0) Calculated Property
Tfus	369.78	K	Relay (1.0) Calculated Property
Vc	0.846	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[643.48; 684.19]	J/mol×K	[866.37; 1073.25]
Cp,gas	643.48	J/mol×K	866.37	Joback Calculated Property
Cp,gas	652.36	J/mol×K	900.85	Joback Calculated Property
Cp,gas	660.39	J/mol×K	935.33	Joback Calculated Property
Cp,gas	667.58	J/mol×K	969.81	Joback Calculated Property
Cp,gas	673.94	J/mol×K	1004.29	Joback Calculated Property
Cp,gas	679.47	J/mol×K	1038.77	Joback Calculated Property
Cp,gas	684.19	J/mol×K	1073.25	Joback Calculated Property

Similar Compounds

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

Sources

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

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