Chemical Properties of 3-Methoxy-2,4,5-trifluorobenzoic acid, 8-chlorooctyl ester

InChI

InChI=1S/C16H20ClF3O3/c1-22-15-13(19)11(10-12(18)14(15)20)16(21)23-9-7-5-3-2-4-6-8-17/h10H,2-9H2,1H3

InChI Key

WARDNNXIUFMWSE-UHFFFAOYSA-N

Formula

C16H20ClF3O3

SMILES

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

Molecular Weight¹

352.78

• 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	0.9147		Relay (... Calculated Property
ΔfG°	-777.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-1058.92	kJ/mol	Relay (... Calculated Property
ΔfusH°	47.09	kJ/mol	Joback Calculated Property
ΔvapH°	93.42	kJ/mol	Relay (... Calculated Property
IE	9.27	eV	Relay (... Calculated Property
log10WS	-6.27		Relay (... Calculated Property
logPoct/wat	4.849		Crippen Calculated Property
McVol	243.400	ml/mol	McGowan Calculated Property
Pc	1450.14	kPa	Joback Calculated Property
Inp	[2259.00; 2259.00]
Inp	2259.00		NIST
Inp	2259.00		NIST
Tboil	595.76	K	Relay (... Calculated Property
Tc	810.40	K	Relay (... Calculated Property
Tfus	313.13	K	Relay (... Calculated Property
Vc	0.906	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[678.87; 749.92]	J/mol×K	[746.03; 930.33]
Cp,gas	678.87	J/mol×K	746.03	Joback Calculated Property
Cp,gas	692.64	J/mol×K	776.75	Joback Calculated Property
Cp,gas	705.63	J/mol×K	807.46	Joback Calculated Property
Cp,gas	717.86	J/mol×K	838.18	Joback Calculated Property
Cp,gas	729.31	J/mol×K	868.90	Joback Calculated Property
Cp,gas	740.00	J/mol×K	899.61	Joback Calculated Property
Cp,gas	749.92	J/mol×K	930.33	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxy-2,4,5-trifluorobenzoic acid, 8-chlorooctyl ester.

Sources

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

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