Chemical Properties of Fumaric acid, 3-methylbutyl 2-chloro-6-fluorophenyl ester

InChI

InChI=1S/C15H16ClFO4/c1-10(2)8-9-20-13(18)6-7-14(19)21-15-11(16)4-3-5-12(15)17/h3-7,10H,8-9H2,1-2H3/b7-6+

InChI Key

MACCSVVEKHROJB-VOTSOKGWSA-N

Formula

C15H16ClFO4

SMILES

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

Molecular Weight¹

314.74

• 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	0.7554		Relay (1.0) Calculated Property
ΔfG°	-428.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-831.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.40	kJ/mol	Joback Calculated Property
ΔvapH°	89.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.32	eV	Relay (1.0) Calculated Property
log10WS	-5.05		Relay (1.0) Calculated Property
logPoct/wat	3.530		Crippen Calculated Property
McVol	223.040	ml/mol	McGowan Calculated Property
Pc	1911.91	kPa	Joback Calculated Property
Inp	[2029.00; 2029.00]
Inp	2029.00		NIST
Inp	2029.00		NIST
Tboil	572.54	K	Relay (1.0) Calculated Property
Tc	800.39	K	Relay (1.0) Calculated Property
Tfus	320.57	K	Relay (1.0) Calculated Property
Vc	0.786	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[602.04; 665.05]	J/mol×K	[772.24; 982.53]
Cp,gas	602.04	J/mol×K	772.24	Joback Calculated Property
Cp,gas	614.73	J/mol×K	807.29	Joback Calculated Property
Cp,gas	626.52	J/mol×K	842.34	Joback Calculated Property
Cp,gas	637.43	J/mol×K	877.39	Joback Calculated Property
Cp,gas	647.47	J/mol×K	912.43	Joback Calculated Property
Cp,gas	656.67	J/mol×K	947.48	Joback Calculated Property
Cp,gas	665.05	J/mol×K	982.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 3-methylbutyl 2-chloro-6-fluorophenyl ester.

Sources

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

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