Chemical Properties of Terephthalic acid, pentyl 4-(trifluoromethyl)benzyl ester

InChI

InChI=1S/C21H21F3O4/c1-2-3-4-13-27-19(25)16-7-9-17(10-8-16)20(26)28-14-15-5-11-18(12-6-15)21(22,23)24/h5-12H,2-4,13-14H2,1H3

InChI Key

NRPJYKJWHVKDBE-UHFFFAOYSA-N

Formula

C21H21F3O4

SMILES

CCCCCOC(=O)c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)cc1

Molecular Weight¹

394.38

• 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°	-717.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-1113.33	kJ/mol	Joback Calculated Property
ΔfusH°	44.85	kJ/mol	Joback Calculated Property
ΔvapH°	82.78	kJ/mol	Joback Calculated Property
log10WS	-6.84		Crippen Calculated Property
logPoct/wat	5.409		Crippen Calculated Property
McVol	279.420	ml/mol	McGowan Calculated Property
Pc	1450.14	kPa	Joback Calculated Property
Inp	[2918.00; 2918.00]
Inp	2918.00		NIST
Inp	2918.00		NIST
Tboil	890.36	K	Joback Calculated Property
Tc	1103.97	K	Joback Calculated Property
Tfus	552.82	K	Joback Calculated Property
Vc	1.087	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[860.77; 922.96]	J/mol×K	[890.36; 1103.97]
Cp,gas	860.77	J/mol×K	890.36	Joback Calculated Property
Cp,gas	873.80	J/mol×K	925.96	Joback Calculated Property
Cp,gas	885.70	J/mol×K	961.56	Joback Calculated Property
Cp,gas	896.51	J/mol×K	997.17	Joback Calculated Property
Cp,gas	906.29	J/mol×K	1032.77	Joback Calculated Property
Cp,gas	915.08	J/mol×K	1068.37	Joback Calculated Property
Cp,gas	922.96	J/mol×K	1103.97	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, pentyl 4-(trifluoromethyl)benzyl ester.

Sources

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

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