Chemical Properties of Fumaric acid, pentafluorobenzyl hept-2-yl ester

InChI

InChI=1S/C18H19F5O4/c1-3-4-5-6-10(2)27-13(25)8-7-12(24)26-9-11-14(19)16(21)18(23)17(22)15(11)20/h7-8,10H,3-6,9H2,1-2H3/b8-7+

InChI Key

CXSPBNKQELSREN-BQYQJAHWSA-N

Formula

C18H19F5O4

SMILES

CCCCCC(C)OC(=O)C=CC(=O)OCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

394.33

• 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	0.8898		Relay (1.0) Calculated Property
ΔfG°	-1199.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-1511.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.12	kJ/mol	Joback Calculated Property
ΔvapH°	92.92	kJ/mol	Relay (1.0) Calculated Property
IE	9.61	eV	Relay (1.0) Calculated Property
log10WS	-7.06		Relay (1.0) Calculated Property
logPoct/wat	4.493		Crippen Calculated Property
McVol	260.150	ml/mol	McGowan Calculated Property
Pc	1309.90	kPa	Joback Calculated Property
Inp	[2061.00; 2061.00]
Inp	2061.00		NIST
Inp	2061.00		NIST
Tboil	583.20	K	Relay (1.0) Calculated Property
Tc	761.38	K	Relay (1.0) Calculated Property
Tfus	313.74	K	Relay (1.0) Calculated Property
Vc	0.946	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[770.27; 835.62]	J/mol×K	[815.47; 1003.83]
Cp,gas	770.27	J/mol×K	815.47	Joback Calculated Property
Cp,gas	783.26	J/mol×K	846.86	Joback Calculated Property
Cp,gas	795.39	J/mol×K	878.26	Joback Calculated Property
Cp,gas	806.68	J/mol×K	909.65	Joback Calculated Property
Cp,gas	817.15	J/mol×K	941.04	Joback Calculated Property
Cp,gas	826.79	J/mol×K	972.44	Joback Calculated Property
Cp,gas	835.62	J/mol×K	1003.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, pentafluorobenzyl hept-2-yl ester.

Sources

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

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