Chemical Properties of Fumaric acid, pentafluorobenzyl 2-methylpent-3-yl ester

InChI

InChI=1S/C17H17F5O4/c1-4-10(8(2)3)26-12(24)6-5-11(23)25-7-9-13(18)15(20)17(22)16(21)14(9)19/h5-6,8,10H,4,7H2,1-3H3/b6-5+

InChI Key

KIFJHVPUFQAYHM-AATRIKPKSA-N

Formula

C17H17F5O4

SMILES

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

Molecular Weight¹

380.31

• 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	0.8093		Relay (1.0) Calculated Property
ΔfG°	-1210.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-1497.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.01	kJ/mol	Joback Calculated Property
ΔvapH°	88.40	kJ/mol	Relay (1.0) Calculated Property
IE	9.59	eV	Relay (1.0) Calculated Property
log10WS	-6.58		Relay (1.0) Calculated Property
logPoct/wat	3.959		Crippen Calculated Property
McVol	246.060	ml/mol	McGowan Calculated Property
Pc	1414.37	kPa	Joback Calculated Property
Inp	[1925.00; 1925.00]
Inp	1925.00		NIST
Inp	1925.00		NIST
Tboil	579.65	K	Relay (1.0) Calculated Property
Tc	751.63	K	Relay (1.0) Calculated Property
Tfus	320.36	K	Relay (1.0) Calculated Property
Vc	0.874	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[714.70; 778.46]	J/mol×K	[792.15; 980.17]
Cp,gas	714.70	J/mol×K	792.15	Joback Calculated Property
Cp,gas	727.34	J/mol×K	823.49	Joback Calculated Property
Cp,gas	739.16	J/mol×K	854.82	Joback Calculated Property
Cp,gas	750.18	J/mol×K	886.16	Joback Calculated Property
Cp,gas	760.40	J/mol×K	917.50	Joback Calculated Property
Cp,gas	769.82	J/mol×K	948.83	Joback Calculated Property
Cp,gas	778.46	J/mol×K	980.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, pentafluorobenzyl 2-methylpent-3-yl ester.

Sources

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

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