Chemical Properties of 2,4,5-Trifluoro-3-methoxybenzoic acid, 4-benzyloxyphenyl ester

InChI

InChI=1S/C21H15F3O4/c1-26-20-18(23)16(11-17(22)19(20)24)21(25)28-15-9-7-14(8-10-15)27-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3

InChI Key

NTVUCQHQPSZTLX-UHFFFAOYSA-N

Formula

C21H15F3O4

SMILES

COc1c(F)c(F)cc(C(=O)Oc2ccc(OCc3ccccc3)cc2)c1F

Molecular Weight¹

388.34

• 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°	-613.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-922.10	kJ/mol	Joback Calculated Property
ΔfusH°	44.73	kJ/mol	Joback Calculated Property
ΔvapH°	84.00	kJ/mol	Joback Calculated Property
log10WS	-6.90		Crippen Calculated Property
logPoct/wat	4.911		Crippen Calculated Property
McVol	259.960	ml/mol	McGowan Calculated Property
Pc	1681.03	kPa	Joback Calculated Property
Inp	[2856.00; 2856.00]
Inp	2856.00		NIST
Inp	2856.00		NIST
Tboil	903.76	K	Joback Calculated Property
Tc	1130.35	K	Joback Calculated Property
Tfus	586.68	K	Joback Calculated Property
Vc	1.002	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[770.61; 820.45]	J/mol×K	[903.76; 1130.35]
Cp,gas	770.61	J/mol×K	903.76	Joback Calculated Property
Cp,gas	782.29	J/mol×K	941.52	Joback Calculated Property
Cp,gas	792.61	J/mol×K	979.29	Joback Calculated Property
Cp,gas	801.57	J/mol×K	1017.05	Joback Calculated Property
Cp,gas	809.19	J/mol×K	1054.82	Joback Calculated Property
Cp,gas	815.48	J/mol×K	1092.58	Joback Calculated Property
Cp,gas	820.45	J/mol×K	1130.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,4,5-Trifluoro-3-methoxybenzoic acid, 4-benzyloxyphenyl ester.

Sources

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

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