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

InChI

InChI=1S/C22H23F3O4/c1-2-3-4-8-15-28-20(26)17-11-13-18(14-12-17)21(27)29-19(22(23,24)25)16-9-6-5-7-10-16/h5-7,9-14,19H,2-4,8,15H2,1H3

InChI Key

MJUCCCBNGKUQAS-UHFFFAOYSA-N

Formula

C22H23F3O4

SMILES

CCCCCCOC(=O)c1ccc(C(=O)OC(c2ccccc2)C(F)(F)F)cc1

Molecular Weight¹

408.41

• 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°	-702.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-1127.78	kJ/mol	Joback Calculated Property
ΔfusH°	44.31	kJ/mol	Joback Calculated Property
ΔvapH°	83.96	kJ/mol	Joback Calculated Property
log10WS	-7.20		Crippen Calculated Property
logPoct/wat	5.884		Crippen Calculated Property
McVol	293.510	ml/mol	McGowan Calculated Property
Pc	1372.76	kPa	Joback Calculated Property
Inp	[2617.00; 2617.00]
Inp	2617.00		NIST
Inp	2617.00		NIST
Tboil	907.82	K	Joback Calculated Property
Tc	1122.86	K	Joback Calculated Property
Tfus	536.57	K	Joback Calculated Property
Vc	1.137	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[920.47; 984.24]	J/mol×K	[907.82; 1122.86]
Cp,gas	920.47	J/mol×K	907.82	Joback Calculated Property
Cp,gas	933.84	J/mol×K	943.66	Joback Calculated Property
Cp,gas	946.03	J/mol×K	979.50	Joback Calculated Property
Cp,gas	957.10	J/mol×K	1015.34	Joback Calculated Property
Cp,gas	967.11	J/mol×K	1051.18	Joback Calculated Property
Cp,gas	976.14	J/mol×K	1087.02	Joback Calculated Property
Cp,gas	984.24	J/mol×K	1122.86	Joback Calculated Property

Similar Compounds

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

Sources

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

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