Chemical Properties of Fumaric acid, pentafluorobenzyl 2,2,3,3,4,4,5,5-octafluoropentyl ester

InChI

InChI=1S/C16H7F13O4/c17-8-5(9(18)11(20)12(21)10(8)19)3-32-6(30)1-2-7(31)33-4-14(24,25)16(28,29)15(26,27)13(22)23/h1-2,13H,3-4H2/b2-1+

InChI Key

VAQBXDABKIYEKT-OWOJBTEDSA-N

Formula

C16H7F13O4

SMILES

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

Molecular Weight¹

510.20

• 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	0.8645		Relay (1.0) Calculated Property
ΔfG°	-2765.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-2979.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.34	kJ/mol	Joback Calculated Property
ΔvapH°	93.08	kJ/mol	Relay (1.0) Calculated Property
IE	10.31	eV	Relay (1.0) Calculated Property
log10WS	-8.15		Relay (1.0) Calculated Property
logPoct/wat	4.696		Crippen Calculated Property
McVol	246.130	ml/mol	McGowan Calculated Property
Pc	1210.67	kPa	Joback Calculated Property
Inp	[1750.00; 1750.00]
Inp	1750.00		NIST
Inp	1750.00		NIST
Tboil	568.79	K	Relay (1.0) Calculated Property
Tc	721.91	K	Relay (1.0) Calculated Property
Tfus	346.35	K	Relay (1.0) Calculated Property
Vc	0.909	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[727.71; 776.93]	J/mol×K	[754.18; 925.39]
Cp,gas	727.71	J/mol×K	754.18	Joback Calculated Property
Cp,gas	737.50	J/mol×K	782.72	Joback Calculated Property
Cp,gas	746.60	J/mol×K	811.25	Joback Calculated Property
Cp,gas	755.06	J/mol×K	839.79	Joback Calculated Property
Cp,gas	762.90	J/mol×K	868.32	Joback Calculated Property
Cp,gas	770.18	J/mol×K	896.86	Joback Calculated Property
Cp,gas	776.93	J/mol×K	925.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, pentafluorobenzyl 2,2,3,3,4,4,5,5-octafluoropentyl ester.

Sources

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

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