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

• 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	0.8757		Relay (1.0) Calculated Property
ΔfH°gas	-1270.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.88	kJ/mol	Joback Calculated Property
ΔvapH°	104.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.42	eV	Relay (1.0) Calculated Property
log10WS	-5.71		Relay (1.0) Calculated Property
logPoct/wat	5.494		Crippen Calculated Property
McVol	279.420	ml/mol	McGowan Calculated Property
Pc	1387.11	kPa	Joback Calculated Property
Inp	[2513.00; 2513.00]
Inp	2513.00		NIST
Inp	2513.00		NIST
Tboil	652.03	K	Relay (1.0) Calculated Property
Tc	868.09	K	Relay (1.0) Calculated Property
Tfus	312.77	K	Relay (1.0) Calculated Property
Vc	1.006	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	[852.52; 915.86]	J/mol×K	[849.00; 1059.19]
Cp,gas	852.52	J/mol×K	849.00	Joback Calculated Property
Cp,gas	866.03	J/mol×K	884.03	Joback Calculated Property
Cp,gas	878.28	J/mol×K	919.06	Joback Calculated Property
Cp,gas	889.33	J/mol×K	954.10	Joback Calculated Property
Cp,gas	899.23	J/mol×K	989.13	Joback Calculated Property
Cp,gas	908.06	J/mol×K	1024.16	Joback Calculated Property
Cp,gas	915.86	J/mol×K	1059.19	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, pentyl 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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