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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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	0.9481		Relay (1.0) Calculated Property
ΔfusH°	47.54	kJ/mol	Joback Calculated Property
log10WS	-6.50		Relay (1.0) 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	665.21	K	Relay (1.0) Calculated Property
Tc	873.28	K	Relay (1.0) Calculated Property
Tfus	333.10	K	Relay (1.0) Calculated Property
Vc	1.030	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.