Chemical Properties of 3-Fluoro-4-trifluoromethylbenzoic acid, 3-methylbutyl-2 ester

InChI

InChI=1S/C13H14F4O2/c1-7(2)8(3)19-12(18)9-4-5-10(11(14)6-9)13(15,16)17/h4-8H,1-3H3

InChI Key

FXMKAFZZJLTQQW-UHFFFAOYSA-N

Formula

C13H14F4O2

SMILES

CC(C)C(C)OC(=O)c1ccc(C(F)(F)F)c(F)c1

Molecular Weight¹

278.24

• 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	0.5948		Relay (1.0) Calculated Property
ΔfG°	-863.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-1251.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.34	kJ/mol	Joback Calculated Property
ΔvapH°	64.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.75	eV	Relay (1.0) Calculated Property
log10WS	-4.40		Relay (1.0) Calculated Property
logPoct/wat	4.046		Crippen Calculated Property
McVol	184.790	ml/mol	McGowan Calculated Property
Pc	1950.95	kPa	Joback Calculated Property
Inp	[1347.00; 1347.00]
Inp	1347.00		NIST
Inp	1347.00		NIST
Tboil	511.06	K	Relay (1.0) Calculated Property
Tc	689.93	K	Relay (1.0) Calculated Property
Tfus	306.69	K	Relay (1.0) Calculated Property
Vc	0.678	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[479.19; 551.53]	J/mol×K	[602.74; 790.95]
Cp,gas	479.19	J/mol×K	602.74	Joback Calculated Property
Cp,gas	493.19	J/mol×K	634.11	Joback Calculated Property
Cp,gas	506.37	J/mol×K	665.48	Joback Calculated Property
Cp,gas	518.76	J/mol×K	696.84	Joback Calculated Property
Cp,gas	530.40	J/mol×K	728.21	Joback Calculated Property
Cp,gas	541.32	J/mol×K	759.58	Joback Calculated Property
Cp,gas	551.53	J/mol×K	790.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-4-trifluoromethylbenzoic acid, 3-methylbutyl-2 ester.

Sources

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

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