Chemical Properties of 2-Trifluoromethylbenzoic acid, 3-methylbutyl ester

InChI

InChI=1S/C13H15F3O2/c1-9(2)7-8-18-12(17)10-5-3-4-6-11(10)13(14,15)16/h3-6,9H,7-8H2,1-2H3

InChI Key

BQOOQUDGHPAWEX-UHFFFAOYSA-N

Formula

C13H15F3O2

SMILES

CC(C)CCOC(=O)c1ccccc1C(F)(F)F

Molecular Weight¹

260.25

• 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 (1.0) Calculated Property
ΔfG°	-656.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-1029.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.17	kJ/mol	Joback Calculated Property
ΔvapH°	64.65	kJ/mol	Relay (1.0) Calculated Property
IE	9.62	eV	Relay (1.0) Calculated Property
log10WS	-4.16		Relay (1.0) Calculated Property
logPoct/wat	3.908		Crippen Calculated Property
McVol	183.020	ml/mol	McGowan Calculated Property
Pc	2043.76	kPa	Joback Calculated Property
Inp	[1455.00; 1455.00]
Inp	1455.00		NIST
Inp	1455.00		NIST
Tboil	521.42	K	Relay (1.0) Calculated Property
Tc	711.62	K	Relay (1.0) Calculated Property
Tfus	249.06	K	Relay (1.0) Calculated Property
Vc	0.670	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[470.99; 545.96]	J/mol×K	[598.93; 790.86]
Cp,gas	470.99	J/mol×K	598.93	Joback Calculated Property
Cp,gas	485.54	J/mol×K	630.92	Joback Calculated Property
Cp,gas	499.22	J/mol×K	662.91	Joback Calculated Property
Cp,gas	512.08	J/mol×K	694.89	Joback Calculated Property
Cp,gas	524.13	J/mol×K	726.88	Joback Calculated Property
Cp,gas	535.41	J/mol×K	758.87	Joback Calculated Property
Cp,gas	545.96	J/mol×K	790.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Trifluoromethylbenzoic acid, 3-methylbutyl ester.

Sources

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

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