Chemical Properties of Fumaric acid, pentafluorobenzyl 3-methylbut-2-en-1-yl ester

InChI

InChI=1S/C16H13F5O4/c1-8(2)5-6-24-10(22)3-4-11(23)25-7-9-12(17)14(19)16(21)15(20)13(9)18/h3-5H,6-7H2,1-2H3/b4-3+

InChI Key

PNHTVLINRZLSPW-ONEGZZNKSA-N

Formula

C16H13F5O4

SMILES

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

Molecular Weight¹

364.26

• 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	0.7607		Relay (1.0) Calculated Property
ΔfG°	-1141.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-1372.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.36	kJ/mol	Joback Calculated Property
ΔvapH°	89.82	kJ/mol	Relay (1.0) Calculated Property
IE	9.33	eV	Relay (1.0) Calculated Property
log10WS	-6.61		Relay (1.0) Calculated Property
logPoct/wat	3.491		Crippen Calculated Property
McVol	227.670	ml/mol	McGowan Calculated Property
Pc	1572.21	kPa	Joback Calculated Property
Inp	[1967.00; 1967.00]
Inp	1967.00		NIST
Inp	1967.00		NIST
Tboil	574.52	K	Relay (1.0) Calculated Property
Tc	752.17	K	Relay (1.0) Calculated Property
Tfus	332.96	K	Relay (1.0) Calculated Property
Vc	0.807	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[632.81; 691.38]	J/mol×K	[774.19; 963.48]
Cp,gas	632.81	J/mol×K	774.19	Joback Calculated Property
Cp,gas	644.26	J/mol×K	805.74	Joback Calculated Property
Cp,gas	655.01	J/mol×K	837.29	Joback Calculated Property
Cp,gas	665.09	J/mol×K	868.83	Joback Calculated Property
Cp,gas	674.50	J/mol×K	900.38	Joback Calculated Property
Cp,gas	683.26	J/mol×K	931.93	Joback Calculated Property
Cp,gas	691.38	J/mol×K	963.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, pentafluorobenzyl 3-methylbut-2-en-1-yl ester.

Sources

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

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