Chemical Properties of Fumaric acid, 2,4,4-trimethylpentyl 2-chloro-6-fluorophenyl ester

InChI

InChI=1S/C18H22ClFO4/c1-12(10-18(2,3)4)11-23-15(21)8-9-16(22)24-17-13(19)6-5-7-14(17)20/h5-9,12H,10-11H2,1-4H3/b9-8+

InChI Key

ZICUXANOGIGFLX-CMDGGOBGSA-N

Formula

C18H22ClFO4

SMILES

CC(COC(=O)C=CC(=O)Oc1c(F)cccc1Cl)CC(C)(C)C

Molecular Weight¹

356.82

• 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°	-400.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-799.52	kJ/mol	Joback Calculated Property
ΔfusH°	37.76	kJ/mol	Joback Calculated Property
ΔvapH°	79.42	kJ/mol	Joback Calculated Property
log10WS	-5.22		Crippen Calculated Property
logPoct/wat	4.556		Crippen Calculated Property
McVol	265.310	ml/mol	McGowan Calculated Property
Pc	1530.66	kPa	Joback Calculated Property
Inp	[2226.00; 2226.00]
Inp	2226.00		NIST
Inp	2226.00		NIST
Tboil	837.65	K	Joback Calculated Property
Tc	1050.99	K	Joback Calculated Property
Tfus	501.25	K	Joback Calculated Property
Vc	1.014	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[770.12; 838.58]	J/mol×K	[837.65; 1050.99]
Cp,gas	770.12	J/mol×K	837.65	Joback Calculated Property
Cp,gas	783.93	J/mol×K	873.21	Joback Calculated Property
Cp,gas	796.71	J/mol×K	908.76	Joback Calculated Property
Cp,gas	808.52	J/mol×K	944.32	Joback Calculated Property
Cp,gas	819.40	J/mol×K	979.88	Joback Calculated Property
Cp,gas	829.40	J/mol×K	1015.43	Joback Calculated Property
Cp,gas	838.58	J/mol×K	1050.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,4-trimethylpentyl 2-chloro-6-fluorophenyl ester.

Sources

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

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