Chemical Properties of Terephthalic acid, pentyl 2,2,2-trifluoro-1-phenylethyl ester

InChI

InChI=1S/C21H21F3O4/c1-2-3-7-14-27-19(25)16-10-12-17(13-11-16)20(26)28-18(21(22,23)24)15-8-5-4-6-9-15/h4-6,8-13,18H,2-3,7,14H2,1H3

InChI Key

JAQVIEYDCLRVKY-UHFFFAOYSA-N

Formula

C21H21F3O4

SMILES

CCCCCOC(=O)c1ccc(C(=O)OC(c2ccccc2)C(F)(F)F)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°	-710.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-1107.14	kJ/mol	Joback Calculated Property
ΔfusH°	41.72	kJ/mol	Joback Calculated Property
ΔvapH°	81.73	kJ/mol	Joback Calculated Property
log10WS	-6.79		Crippen Calculated Property
logPoct/wat	5.494		Crippen Calculated Property
McVol	279.420	ml/mol	McGowan Calculated Property
Pc	1475.88	kPa	Joback Calculated Property
Inp	[2513.00; 2513.00]
Inp	2513.00		NIST
Inp	2513.00		NIST
Tboil	884.94	K	Joback Calculated Property
Tc	1099.74	K	Joback Calculated Property
Tfus	525.30	K	Joback Calculated Property
Vc	1.081	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[862.48; 925.51]	J/mol×K	[884.94; 1099.74]
Cp,gas	862.48	J/mol×K	884.94	Joback Calculated Property
Cp,gas	875.70	J/mol×K	920.74	Joback Calculated Property
Cp,gas	887.75	J/mol×K	956.54	Joback Calculated Property
Cp,gas	898.70	J/mol×K	992.34	Joback Calculated Property
Cp,gas	908.60	J/mol×K	1028.14	Joback Calculated Property
Cp,gas	917.52	J/mol×K	1063.94	Joback Calculated Property
Cp,gas	925.51	J/mol×K	1099.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, pentyl 2,2,2-trifluoro-1-phenylethyl ester.

Sources

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

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