Chemical Properties of Benzoic acid, 3,4,5-trifluorophenylmethyl ester

InChI

InChI=1S/C14H9F3O2/c15-11-6-9(7-12(16)13(11)17)8-19-14(18)10-4-2-1-3-5-10/h1-7H,8H2

InChI Key

DMNPFTSXGQXEBJ-UHFFFAOYSA-N

Formula

C14H9F3O2

SMILES

O=C(OCc1cc(F)c(F)c(F)c1)c1ccccc1

Molecular Weight¹

266.22

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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	0.6248		Relay (1.0) Calculated Property
ΔfH°gas	-676.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.54	kJ/mol	Joback Calculated Property
ΔvapH°	80.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
log10WS	-4.87		Relay (1.0) Calculated Property
logPoct/wat	3.461		Crippen Calculated Property
McVol	173.350	ml/mol	McGowan Calculated Property
Pc	2322.54	kPa	Joback Calculated Property
Inp	[1762.00; 1762.00]
Inp	1762.00		NIST
Inp	1762.00		NIST
Tboil	558.12	K	Relay (1.0) Calculated Property
Tc	797.70	K	Relay (1.0) Calculated Property
Tfus	269.26	K	Relay (1.0) Calculated Property
Vc	0.640	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[236.55; 524.75]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			8.93100e+00
Coefficient B			9.78100e-01
Coefficient C			-5.53680e-04
Coefficient D			9.14000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	236.55	J/mol×K	273.00	Calculated Property
Cp,gas	289.71	J/mol×K	353.78	Calculated Property
Cp,gas	336.91	J/mol×K	434.56	Calculated Property
Cp,gas	378.45	J/mol×K	515.33	Calculated Property
Cp,gas	414.60	J/mol×K	596.11	Calculated Property
Cp,gas	445.66	J/mol×K	676.89	Calculated Property
Cp,gas	471.91	J/mol×K	757.67	Calculated Property
Cp,gas	493.66	J/mol×K	838.44	Calculated Property
Cp,gas	511.17	J/mol×K	919.22	Calculated Property
Cp,gas	524.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3,4,5-trifluorophenylmethyl ester.

Sources

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

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