Chemical Properties of 3-Methoxybenzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl ester

InChI

InChI=1S/C16H12F4O3/c1-22-11-5-2-4-10(8-11)15(21)23-9-12-13(16(18,19)20)6-3-7-14(12)17/h2-8H,9H2,1H3

InChI Key

IPZKKZJBHMQWLS-UHFFFAOYSA-N

Formula

C16H12F4O3

SMILES

COc1cccc(C(=O)OCc2c(F)cccc2C(F)(F)F)c1

Molecular Weight¹

328.26

• 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	0.7153		Relay (1.0) Calculated Property
ΔfG°	-835.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-1140.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.99	kJ/mol	Joback Calculated Property
ΔvapH°	89.21	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	-5.21		Relay (1.0) Calculated Property
logPoct/wat	4.210		Crippen Calculated Property
McVol	209.170	ml/mol	McGowan Calculated Property
Pc	1942.37	kPa	Joback Calculated Property
Inp	[1978.00; 1978.00]
Inp	1978.00		NIST
Inp	1978.00		NIST
Tboil	613.75	K	Relay (1.0) Calculated Property
Tc	830.33	K	Relay (1.0) Calculated Property
Tfus	335.94	K	Relay (1.0) Calculated Property
Vc	0.764	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[576.28; 640.43]	J/mol×K	[726.34; 934.03]
Cp,gas	576.28	J/mol×K	726.34	Joback Calculated Property
Cp,gas	589.29	J/mol×K	760.95	Joback Calculated Property
Cp,gas	601.33	J/mol×K	795.57	Joback Calculated Property
Cp,gas	612.43	J/mol×K	830.18	Joback Calculated Property
Cp,gas	622.62	J/mol×K	864.80	Joback Calculated Property
Cp,gas	631.94	J/mol×K	899.41	Joback Calculated Property
Cp,gas	640.43	J/mol×K	934.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxybenzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl ester.

Sources

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

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