Chemical Properties of 4-Fluoro-3-trifluoromethylbenzoic acid, ethyl ester

InChI

InChI=1S/C10H8F4O2/c1-2-16-9(15)6-3-4-8(11)7(5-6)10(12,13)14/h3-5H,2H2,1H3

InChI Key

RLNAFSBTKPNVIX-UHFFFAOYSA-N

Formula

C10H8F4O2

SMILES

CCOC(=O)c1ccc(F)c(C(F)(F)F)c1

Molecular Weight¹

236.16

• 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	0.5459		Relay (1.0) Calculated Property
ΔfG°	-883.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-1172.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.61	kJ/mol	Joback Calculated Property
ΔvapH°	60.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.63	eV	Relay (1.0) Calculated Property
log10WS	-3.56		Relay (1.0) Calculated Property
logPoct/wat	3.021		Crippen Calculated Property
McVol	142.520	ml/mol	McGowan Calculated Property
Pc	2520.12	kPa	Joback Calculated Property
Inp	[1176.00; 1176.00]
Inp	1176.00		NIST
Inp	1176.00		NIST
Tboil	486.78	K	Relay (1.0) Calculated Property
Tc	660.06	K	Relay (1.0) Calculated Property
Tfus	267.50	K	Relay (1.0) Calculated Property
Vc	0.531	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[336.59; 395.38]	J/mol×K	[534.98; 722.38]
Cp,gas	336.59	J/mol×K	534.98	Joback Calculated Property
Cp,gas	347.94	J/mol×K	566.21	Joback Calculated Property
Cp,gas	358.64	J/mol×K	597.45	Joback Calculated Property
Cp,gas	368.71	J/mol×K	628.68	Joback Calculated Property
Cp,gas	378.18	J/mol×K	659.92	Joback Calculated Property
Cp,gas	387.06	J/mol×K	691.15	Joback Calculated Property
Cp,gas	395.38	J/mol×K	722.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Fluoro-3-trifluoromethylbenzoic acid, ethyl ester.

Sources

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

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