Chemical Properties of 4-Trifluoromethylbenzoic acid, 3,5-dimethylphenyl ester

InChI

InChI=1S/C16H13F3O2/c1-10-7-11(2)9-14(8-10)21-15(20)12-3-5-13(6-4-12)16(17,18)19/h3-9H,1-2H3

InChI Key

YKZGFMGXJVFNLI-UHFFFAOYSA-N

Formula

C16H13F3O2

SMILES

Cc1cc(C)cc(OC(=O)c2ccc(C(F)(F)F)cc2)c1

Molecular Weight¹

294.27

• 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°	-535.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-776.80	kJ/mol	Joback Calculated Property
ΔfusH°	28.72	kJ/mol	Joback Calculated Property
ΔvapH°	63.16	kJ/mol	Joback Calculated Property
log10WS	-5.61		Crippen Calculated Property
logPoct/wat	4.541		Crippen Calculated Property
McVol	201.530	ml/mol	McGowan Calculated Property
Pc	2053.03	kPa	Joback Calculated Property
Inp	[1777.00; 1777.00]
Inp	1777.00		NIST
Inp	1777.00		NIST
Tboil	704.65	K	Joback Calculated Property
Tc	922.76	K	Joback Calculated Property
Tfus	436.83	K	Joback Calculated Property
Vc	0.782	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[542.50; 611.72]	J/mol×K	[704.65; 922.76]
Cp,gas	542.50	J/mol×K	704.65	Joback Calculated Property
Cp,gas	556.50	J/mol×K	741.00	Joback Calculated Property
Cp,gas	569.44	J/mol×K	777.35	Joback Calculated Property
Cp,gas	581.38	J/mol×K	813.71	Joback Calculated Property
Cp,gas	592.37	J/mol×K	850.06	Joback Calculated Property
Cp,gas	602.47	J/mol×K	886.41	Joback Calculated Property
Cp,gas	611.72	J/mol×K	922.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Trifluoromethylbenzoic acid, 3,5-dimethylphenyl ester.

Sources

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

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