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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ω	0.9177		Relay (1.0) Calculated Property
ΔfH°gas	-1290.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.47	kJ/mol	Joback Calculated Property
ΔvapH°	108.39	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.06		Relay (1.0) Calculated Property
logPoct/wat	5.884		Crippen Calculated Property
McVol	293.510	ml/mol	McGowan Calculated Property
Pc	1293.00	kPa	Joback Calculated Property
Inp	[2617.00; 2617.00]
Inp	2617.00		NIST
Inp	2617.00		NIST
Tboil	660.22	K	Relay (1.0) Calculated Property
Tc	877.35	K	Relay (1.0) Calculated Property
Tfus	312.05	K	Relay (1.0) Calculated Property
Vc	1.061	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[909.94; 973.67]	J/mol×K	[871.88; 1081.92]
Cp,gas	909.94	J/mol×K	871.88	Joback Calculated Property
Cp,gas	923.54	J/mol×K	906.89	Joback Calculated Property
Cp,gas	935.87	J/mol×K	941.89	Joback Calculated Property
Cp,gas	946.98	J/mol×K	976.90	Joback Calculated Property
Cp,gas	956.94	J/mol×K	1011.91	Joback Calculated Property
Cp,gas	965.81	J/mol×K	1046.91	Joback Calculated Property
Cp,gas	973.67	J/mol×K	1081.92	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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