Chemical Properties of Benzoic acid, (2,3,6-trifluorophenyl)methyl ester

InChI

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

InChI Key

ZEDUBKCENPXGOW-UHFFFAOYSA-N

Formula

C14H9F3O2

SMILES

O=C(OCc1c(F)ccc(F)c1F)c1ccccc1

Molecular Weight¹

266.22

• 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	0.6110		Relay (... Calculated Property
ΔfG°	-555.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-669.02	kJ/mol	Relay (... Calculated Property
ΔfusH°	30.96	kJ/mol	Joback Calculated Property
ΔvapH°	84.67	kJ/mol	Relay (... Calculated Property
IE	9.01	eV	Relay (... Calculated Property
log10WS	-4.80		Relay (... Calculated Property
logPoct/wat	3.461		Crippen Calculated Property
McVol	173.350	ml/mol	McGowan Calculated Property
Pc	2417.12	kPa	Joback Calculated Property
Inp	[1771.00; 1771.00]
Inp	1771.00		NIST
Inp	1771.00		NIST
Tboil	573.85	K	Relay (... Calculated Property
Tc	812.12	K	Relay (... Calculated Property
Tfus	316.21	K	Relay (... Calculated Property
Vc	0.643	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[437.13; 500.23]	J/mol×K	[662.12; 875.83]
Cp,gas	437.13	J/mol×K	662.12	Joback Calculated Property
Cp,gas	449.73	J/mol×K	697.74	Joback Calculated Property
Cp,gas	461.47	J/mol×K	733.36	Joback Calculated Property
Cp,gas	472.37	J/mol×K	768.97	Joback Calculated Property
Cp,gas	482.45	J/mol×K	804.59	Joback Calculated Property
Cp,gas	491.73	J/mol×K	840.21	Joback Calculated Property
Cp,gas	500.23	J/mol×K	875.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, (2,3,6-trifluorophenyl)methyl ester.

Sources

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

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