Chemical Properties of 2,5-Di(trifluoromethyl)benzoic acid, 2-methylbutyl ester

InChI

InChI=1S/C14H14F6O2/c1-3-8(2)7-22-12(21)10-6-9(13(15,16)17)4-5-11(10)14(18,19)20/h4-6,8H,3,7H2,1-2H3

InChI Key

MEWZYRLJFCRUKX-UHFFFAOYSA-N

Formula

C14H14F6O2

SMILES

CCC(C)COC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F

Molecular Weight¹

328.25

• 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	0.6714		Relay (1.0) Calculated Property
ΔfG°	-1239.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-1680.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.20	kJ/mol	Joback Calculated Property
ΔvapH°	67.29	kJ/mol	Relay (1.0) Calculated Property
IE	9.61	eV	Relay (1.0) Calculated Property
log10WS	-5.78		Relay (1.0) Calculated Property
logPoct/wat	4.927		Crippen Calculated Property
McVol	202.420	ml/mol	McGowan Calculated Property
Pc	1681.03	kPa	Joback Calculated Property
Inp	[1323.00; 1323.00]
Inp	1323.00		NIST
Inp	1323.00		NIST
Tboil	525.48	K	Relay (1.0) Calculated Property
Tc	723.20	K	Relay (1.0) Calculated Property
Tfus	298.18	K	Relay (1.0) Calculated Property
Vc	0.760	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[548.42; 618.48]	J/mol×K	[621.37; 799.00]
Cp,gas	548.42	J/mol×K	621.37	Joback Calculated Property
Cp,gas	562.04	J/mol×K	650.98	Joback Calculated Property
Cp,gas	574.84	J/mol×K	680.58	Joback Calculated Property
Cp,gas	586.84	J/mol×K	710.19	Joback Calculated Property
Cp,gas	598.09	J/mol×K	739.79	Joback Calculated Property
Cp,gas	608.63	J/mol×K	769.40	Joback Calculated Property
Cp,gas	618.48	J/mol×K	799.00	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Di(trifluoromethyl)benzoic acid, 2-methylbutyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.