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

InChI

InChI=1S/C16H13F3O3/c1-21-13-7-4-6-11(9-13)15(20)22-10-12-5-2-3-8-14(12)16(17,18)19/h2-9H,10H2,1H3

InChI Key

XIQQOCPUWOYQOR-UHFFFAOYSA-N

Formula

C16H13F3O3

SMILES

COc1cccc(C(=O)OCc2ccccc2C(F)(F)F)c1

Molecular Weight¹

310.27

• 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).
• 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
ΔfG°	-631.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-897.55	kJ/mol	Joback Calculated Property
ΔfusH°	30.30	kJ/mol	Joback Calculated Property
ΔvapH°	64.91	kJ/mol	Joback Calculated Property
log10WS	-5.05		Crippen Calculated Property
logPoct/wat	4.071		Crippen Calculated Property
McVol	207.400	ml/mol	McGowan Calculated Property
Pc	2049.31	kPa	Joback Calculated Property
Inp	[2002.00; 2002.00]
Inp	2002.00		NIST
Inp	2002.00		NIST
Tboil	722.09	K	Joback Calculated Property
Tc	937.12	K	Joback Calculated Property
Tfus	446.54	K	Joback Calculated Property
Vc	0.800	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[569.53; 636.87]	J/mol×K	[722.09; 937.12]
Cp,gas	569.53	J/mol×K	722.09	Joback Calculated Property
Cp,gas	583.27	J/mol×K	757.93	Joback Calculated Property
Cp,gas	595.94	J/mol×K	793.77	Joback Calculated Property
Cp,gas	607.60	J/mol×K	829.61	Joback Calculated Property
Cp,gas	618.28	J/mol×K	865.45	Joback Calculated Property
Cp,gas	628.02	J/mol×K	901.29	Joback Calculated Property
Cp,gas	636.87	J/mol×K	937.12	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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