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

InChI

InChI=1S/C15H19F3O3/c1-3-4-5-6-7-8-21-15(19)10-9-11(16)13(18)14(20-2)12(10)17/h9H,3-8H2,1-2H3

InChI Key

ZPOZCTMUMLAWOD-UHFFFAOYSA-N

Formula

C15H19F3O3

SMILES

CCCCCCCOC(=O)c1cc(F)c(F)c(OC)c1F

Molecular Weight¹

304.30

• 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	0.8279		Relay (... Calculated Property
ΔfG°	-774.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-1038.65	kJ/mol	Relay (... Calculated Property
ΔfusH°	40.31	kJ/mol	Joback Calculated Property
ΔvapH°	79.27	kJ/mol	Relay (... Calculated Property
IE	8.96	eV	Relay (... Calculated Property
log10WS	-5.71		Relay (... Calculated Property
logPoct/wat	4.240		Crippen Calculated Property
McVol	217.070	ml/mol	McGowan Calculated Property
Pc	1609.00	kPa	Joback Calculated Property
Inp	[1847.00; 1847.00]
Inp	1847.00		NIST
Inp	1847.00		NIST
Tboil	565.79	K	Relay (... Calculated Property
Tc	759.48	K	Relay (... Calculated Property
Tfus	292.61	K	Relay (... Calculated Property
Vc	0.824	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[596.23; 670.45]	J/mol×K	[685.72; 865.40]
Cp,gas	596.23	J/mol×K	685.72	Joback Calculated Property
Cp,gas	610.32	J/mol×K	715.67	Joback Calculated Property
Cp,gas	623.73	J/mol×K	745.61	Joback Calculated Property
Cp,gas	636.44	J/mol×K	775.56	Joback Calculated Property
Cp,gas	648.47	J/mol×K	805.50	Joback Calculated Property
Cp,gas	659.81	J/mol×K	835.45	Joback Calculated Property
Cp,gas	670.45	J/mol×K	865.40	Joback Calculated Property

Similar Compounds

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

Sources

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

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