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

InChI

InChI=1S/C20H19F3O4/c1-2-3-13-26-18(24)15-9-11-16(12-10-15)19(25)27-17(20(21,22)23)14-7-5-4-6-8-14/h4-12,17H,2-3,13H2,1H3

InChI Key

UHNIWRFVWNGEMX-UHFFFAOYSA-N

Formula

C20H19F3O4

SMILES

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

Molecular Weight¹

380.36

• 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).
• IE : Ionization energy (eV).
• 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	0.8320		Relay (1.0) Calculated Property
ΔfH°gas	-1251.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.29	kJ/mol	Joback Calculated Property
ΔvapH°	102.55	kJ/mol	Relay (1.0) Calculated Property
IE	9.50	eV	Relay (1.0) Calculated Property
log10WS	-5.37		Relay (1.0) Calculated Property
logPoct/wat	5.104		Crippen Calculated Property
McVol	265.330	ml/mol	McGowan Calculated Property
Pc	1491.89	kPa	Joback Calculated Property
Inp	[2412.00; 2412.00]
Inp	2412.00		NIST
Inp	2412.00		NIST
Tboil	643.95	K	Relay (1.0) Calculated Property
Tc	857.25	K	Relay (1.0) Calculated Property
Tfus	309.03	K	Relay (1.0) Calculated Property
Vc	0.954	m3/kmol	Relay (1.0) Calculated Property

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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[795.82; 858.69]	J/mol×K	[826.12; 1037.15]
Cp,gas	795.82	J/mol×K	826.12	Joback Calculated Property
Cp,gas	809.25	J/mol×K	861.29	Joback Calculated Property
Cp,gas	821.41	J/mol×K	896.46	Joback Calculated Property
Cp,gas	832.38	J/mol×K	931.64	Joback Calculated Property
Cp,gas	842.21	J/mol×K	966.81	Joback Calculated Property
Cp,gas	850.96	J/mol×K	1001.98	Joback Calculated Property
Cp,gas	858.69	J/mol×K	1037.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, butyl 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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