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

InChI

InChI=1S/C15H16F6O2/c1-9(2)4-3-7-23-13(22)11-8-10(14(16,17)18)5-6-12(11)15(19,20)21/h5-6,8-9H,3-4,7H2,1-2H3

InChI Key

HPPDABQLSVHGCZ-UHFFFAOYSA-N

Formula

C15H16F6O2

SMILES

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

Molecular Weight¹

342.28

• 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	0.7257		Relay (1.0) Calculated Property
ΔfG°	-1230.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-1694.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.79	kJ/mol	Joback Calculated Property
ΔvapH°	70.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.64	eV	Relay (1.0) Calculated Property
log10WS	-6.13		Relay (1.0) Calculated Property
logPoct/wat	5.317		Crippen Calculated Property
McVol	216.510	ml/mol	McGowan Calculated Property
Pc	1556.12	kPa	Joback Calculated Property
Inp	[1420.00; 1420.00]
Inp	1420.00		NIST
Inp	1420.00		NIST
Tboil	535.91	K	Relay (1.0) Calculated Property
Tc	739.43	K	Relay (1.0) Calculated Property
Tfus	318.84	K	Relay (1.0) Calculated Property
Vc	0.818	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[599.92; 672.36]	J/mol×K	[644.25; 820.91]
Cp,gas	599.92	J/mol×K	644.25	Joback Calculated Property
Cp,gas	613.98	J/mol×K	673.69	Joback Calculated Property
Cp,gas	627.19	J/mol×K	703.14	Joback Calculated Property
Cp,gas	639.59	J/mol×K	732.58	Joback Calculated Property
Cp,gas	651.23	J/mol×K	762.02	Joback Calculated Property
Cp,gas	662.14	J/mol×K	791.47	Joback Calculated Property
Cp,gas	672.36	J/mol×K	820.91	Joback Calculated Property

Similar Compounds

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

Sources

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

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