Chemical Properties of Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl pentyl ester

InChI

InChI=1S/C21H20F4O4/c1-2-3-4-12-28-19(26)14-8-10-15(11-9-14)20(27)29-13-16-17(21(23,24)25)6-5-7-18(16)22/h5-11H,2-4,12-13H2,1H3

InChI Key

BNTSHEVYPHYCEQ-UHFFFAOYSA-N

Formula

C21H20F4O4

SMILES

CCCCCOC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1

Molecular Weight¹

412.37

• 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°	-922.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-1320.91	kJ/mol	Joback Calculated Property
ΔfusH°	47.54	kJ/mol	Joback Calculated Property
ΔvapH°	82.63	kJ/mol	Joback Calculated Property
log10WS	-7.18		Crippen Calculated Property
logPoct/wat	5.549		Crippen Calculated Property
McVol	281.190	ml/mol	McGowan Calculated Property
Pc	1386.08	kPa	Joback Calculated Property
Inp	[2901.00; 2901.00]
Inp	2901.00		NIST
Inp	2901.00		NIST
Tboil	894.61	K	Joback Calculated Property
Tc	1104.87	K	Joback Calculated Property
Tfus	565.93	K	Joback Calculated Property
Vc	1.105	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[866.81; 926.62]	J/mol×K	[894.61; 1104.87]
Cp,gas	866.81	J/mol×K	894.61	Joback Calculated Property
Cp,gas	879.39	J/mol×K	929.65	Joback Calculated Property
Cp,gas	890.87	J/mol×K	964.70	Joback Calculated Property
Cp,gas	901.28	J/mol×K	999.74	Joback Calculated Property
Cp,gas	910.68	J/mol×K	1034.78	Joback Calculated Property
Cp,gas	919.11	J/mol×K	1069.82	Joback Calculated Property
Cp,gas	926.62	J/mol×K	1104.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl pentyl ester.

Sources

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

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