Chemical Properties of 5-Fluoro-2-trifluoromethylbenzoic acid, propyl ester

InChI

InChI=1S/C11H10F4O2/c1-2-5-17-10(16)8-6-7(12)3-4-9(8)11(13,14)15/h3-4,6H,2,5H2,1H3

InChI Key

RXILICVSNKKGCJ-UHFFFAOYSA-N

Formula

C11H10F4O2

SMILES

CCCOC(=O)c1cc(F)ccc1C(F)(F)F

Molecular Weight¹

250.19

• 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	0.5865		Relay (1.0) Calculated Property
ΔfG°	-875.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-1185.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.20	kJ/mol	Joback Calculated Property
ΔvapH°	57.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.55	eV	Relay (1.0) Calculated Property
log10WS	-3.97		Relay (1.0) Calculated Property
logPoct/wat	3.411		Crippen Calculated Property
McVol	156.610	ml/mol	McGowan Calculated Property
Pc	2293.71	kPa	Joback Calculated Property
Inp	[1223.00; 1223.00]
Inp	1223.00		NIST
Inp	1223.00		NIST
Tboil	497.72	K	Relay (1.0) Calculated Property
Tc	675.64	K	Relay (1.0) Calculated Property
Tfus	257.16	K	Relay (1.0) Calculated Property
Vc	0.584	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[382.19; 445.15]	J/mol×K	[557.86; 743.16]
Cp,gas	382.19	J/mol×K	557.86	Joback Calculated Property
Cp,gas	394.31	J/mol×K	588.74	Joback Calculated Property
Cp,gas	405.75	J/mol×K	619.63	Joback Calculated Property
Cp,gas	416.53	J/mol×K	650.51	Joback Calculated Property
Cp,gas	426.68	J/mol×K	681.40	Joback Calculated Property
Cp,gas	436.21	J/mol×K	712.28	Joback Calculated Property
Cp,gas	445.15	J/mol×K	743.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Fluoro-2-trifluoromethylbenzoic acid, propyl ester.

Sources

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

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