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

InChI

InChI=1S/C16H15F5O4/c1-7(2)8(3)25-11(23)5-4-10(22)24-6-9-12(17)14(19)16(21)15(20)13(9)18/h4-5,7-8H,6H2,1-3H3/b5-4+

InChI Key

JNSRMZNTUSLMNI-SNAWJCMRSA-N

Formula

C16H15F5O4

SMILES

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

Molecular Weight¹

366.28

• 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).
• 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
ΔfG°	-1218.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-1557.88	kJ/mol	Joback Calculated Property
ΔfusH°	43.42	kJ/mol	Joback Calculated Property
ΔvapH°	70.20	kJ/mol	Joback Calculated Property
log10WS	-5.23		Crippen Calculated Property
logPoct/wat	3.569		Crippen Calculated Property
McVol	231.970	ml/mol	McGowan Calculated Property
Pc	1522.31	kPa	Joback Calculated Property
Inp	[1850.00; 1850.00]
Inp	1850.00		NIST
Inp	1850.00		NIST
Tboil	769.27	K	Joback Calculated Property
Tc	956.44	K	Joback Calculated Property
Tfus	471.29	K	Joback Calculated Property
Vc	0.929	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[659.56; 721.39]	J/mol×K	[769.27; 956.44]
Cp,gas	659.56	J/mol×K	769.27	Joback Calculated Property
Cp,gas	671.75	J/mol×K	800.46	Joback Calculated Property
Cp,gas	683.18	J/mol×K	831.66	Joback Calculated Property
Cp,gas	693.85	J/mol×K	862.85	Joback Calculated Property
Cp,gas	703.78	J/mol×K	894.05	Joback Calculated Property
Cp,gas	712.95	J/mol×K	925.24	Joback Calculated Property
Cp,gas	721.39	J/mol×K	956.44	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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