Chemical Properties of 2,5-Di(trifluoromethyl)benzoic acid, 3,4-dimethylphenyl ester

InChI

InChI=1S/C17H12F6O2/c1-9-3-5-12(7-10(9)2)25-15(24)13-8-11(16(18,19)20)4-6-14(13)17(21,22)23/h3-8H,1-2H3

InChI Key

KLIBLEPXWRPPHQ-UHFFFAOYSA-N

Formula

C17H12F6O2

SMILES

Cc1ccc(OC(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)cc1C

Molecular Weight¹

362.27

• 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).
• 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
ΔfG°	-1118.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-1405.99	kJ/mol	Joback Calculated Property
ΔfusH°	32.75	kJ/mol	Joback Calculated Property
ΔvapH°	62.30	kJ/mol	Joback Calculated Property
log10WS	-6.72		Crippen Calculated Property
logPoct/wat	5.560		Crippen Calculated Property
McVol	220.930	ml/mol	McGowan Calculated Property
Pc	1687.95	kPa	Joback Calculated Property
Inp	[1790.00; 1790.00]
Inp	1790.00		NIST
Inp	1790.00		NIST
Tboil	727.09	K	Joback Calculated Property
Tc	928.87	K	Joback Calculated Property
Tfus	464.81	K	Joback Calculated Property
Vc	0.881	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[620.42; 683.99]	J/mol×K	[727.09; 928.87]
Cp,gas	620.42	J/mol×K	727.09	Joback Calculated Property
Cp,gas	633.22	J/mol×K	760.72	Joback Calculated Property
Cp,gas	645.05	J/mol×K	794.35	Joback Calculated Property
Cp,gas	655.99	J/mol×K	827.98	Joback Calculated Property
Cp,gas	666.08	J/mol×K	861.61	Joback Calculated Property
Cp,gas	675.40	J/mol×K	895.24	Joback Calculated Property
Cp,gas	683.99	J/mol×K	928.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Di(trifluoromethyl)benzoic acid, 3,4-dimethylphenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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