Chemical Properties of 3-Methoxy-2,4,5-trifluorobenzoic acid, 3-methylbutyl-2 ester

InChI

InChI=1S/C13H15F3O3/c1-6(2)7(3)19-13(17)8-5-9(14)11(16)12(18-4)10(8)15/h5-7H,1-4H3

InChI Key

FYPUOUBIXLJJJI-UHFFFAOYSA-N

Formula

C13H15F3O3

SMILES

COc1c(F)c(F)cc(C(=O)OC(C)C(C)C)c1F

Molecular Weight¹

276.25

• 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	0.6575		Relay (... Calculated Property
ΔfG°	-795.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-1016.06	kJ/mol	Relay (... Calculated Property
ΔfusH°	28.08	kJ/mol	Joback Calculated Property
ΔvapH°	70.59	kJ/mol	Relay (... Calculated Property
IE	8.94	eV	Relay (... Calculated Property
log10WS	-4.48		Relay (... Calculated Property
logPoct/wat	3.314		Crippen Calculated Property
McVol	188.890	ml/mol	McGowan Calculated Property
Pc	1915.26	kPa	Joback Calculated Property
Inp	[1543.00; 1543.00]
Inp	1543.00		NIST
Inp	1543.00		NIST
Tboil	525.97	K	Relay (... Calculated Property
Tc	724.87	K	Relay (... Calculated Property
Tfus	302.28	K	Relay (... Calculated Property
Vc	0.697	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[492.87; 563.64]	J/mol×K	[639.08; 826.49]
Cp,gas	492.87	J/mol×K	639.08	Joback Calculated Property
Cp,gas	506.29	J/mol×K	670.31	Joback Calculated Property
Cp,gas	519.07	J/mol×K	701.55	Joback Calculated Property
Cp,gas	531.20	J/mol×K	732.78	Joback Calculated Property
Cp,gas	542.67	J/mol×K	764.02	Joback Calculated Property
Cp,gas	553.49	J/mol×K	795.25	Joback Calculated Property
Cp,gas	563.64	J/mol×K	826.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxy-2,4,5-trifluorobenzoic acid, 3-methylbutyl-2 ester.

Sources

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

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