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

InChI

InChI=1S/C16H18ClFO4/c1-3-5-11(2)10-21-14(19)8-9-15(20)22-16-12(17)6-4-7-13(16)18/h4,6-9,11H,3,5,10H2,1-2H3/b9-8+

InChI Key

RGXGITCCZOJNIL-CMDGGOBGSA-N

Formula

C16H18ClFO4

SMILES

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

Molecular Weight¹

328.76

• 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	0.7828		Relay (1.0) Calculated Property
ΔfG°	-419.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-858.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.99	kJ/mol	Joback Calculated Property
ΔvapH°	91.58	kJ/mol	Relay (1.0) Calculated Property
IE	9.15	eV	Relay (1.0) Calculated Property
log10WS	-5.45		Relay (1.0) Calculated Property
logPoct/wat	3.920		Crippen Calculated Property
McVol	237.130	ml/mol	McGowan Calculated Property
Pc	1760.97	kPa	Joback Calculated Property
Inp	[2124.00; 2124.00]
Inp	2124.00		NIST
Inp	2124.00		NIST
Tboil	584.55	K	Relay (1.0) Calculated Property
Tc	807.92	K	Relay (1.0) Calculated Property
Tfus	304.03	K	Relay (1.0) Calculated Property
Vc	0.829	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[656.64; 721.37]	J/mol×K	[795.12; 1003.62]
Cp,gas	656.64	J/mol×K	795.12	Joback Calculated Property
Cp,gas	669.69	J/mol×K	829.87	Joback Calculated Property
Cp,gas	681.81	J/mol×K	864.62	Joback Calculated Property
Cp,gas	693.01	J/mol×K	899.37	Joback Calculated Property
Cp,gas	703.33	J/mol×K	934.12	Joback Calculated Property
Cp,gas	712.77	J/mol×K	968.87	Joback Calculated Property
Cp,gas	721.37	J/mol×K	1003.62	Joback Calculated Property

Similar Compounds

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

Sources

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

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