Chemical Properties of Terephthalic acid, hexyl 2,3,5-trifluorobenzyl ester

InChI

InChI=1S/C21H21F3O4/c1-2-3-4-5-10-27-20(25)14-6-8-15(9-7-14)21(26)28-13-16-11-17(22)12-18(23)19(16)24/h6-9,11-12H,2-5,10,13H2,1H3

InChI Key

WNJBWQXYJGUAIY-UHFFFAOYSA-N

Formula

C21H21F3O4

SMILES

CCCCCCOC(=O)c1ccc(C(=O)OCc2cc(F)cc(F)c2F)cc1

Molecular Weight¹

394.38

• 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	0.9905		Relay (1.0) Calculated Property
ΔfusH°	54.65	kJ/mol	Joback Calculated Property
log10WS	-6.85		Relay (1.0) Calculated Property
logPoct/wat	5.198		Crippen Calculated Property
McVol	279.420	ml/mol	McGowan Calculated Property
Pc	1315.61	kPa	Joback Calculated Property
Inp	[2785.00; 2785.00]
Inp	2785.00		NIST
Inp	2785.00		NIST
Tboil	657.12	K	Relay (1.0) Calculated Property
Tc	882.35	K	Relay (1.0) Calculated Property
Tfus	304.65	K	Relay (1.0) Calculated Property
Vc	1.040	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[403.93; 890.96]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.22760e+01
Coefficient B			1.52882e+00
Coefficient C			-7.72840e-04
Coefficient D			9.27000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	403.93	J/mol×K	273.00	Calculated Property
Cp,gas	490.52	J/mol×K	353.78	Calculated Property
Cp,gas	568.30	J/mol×K	434.56	Calculated Property
Cp,gas	637.57	J/mol×K	515.33	Calculated Property
Cp,gas	698.63	J/mol×K	596.11	Calculated Property
Cp,gas	751.77	J/mol×K	676.89	Calculated Property
Cp,gas	797.28	J/mol×K	757.67	Calculated Property
Cp,gas	835.45	J/mol×K	838.44	Calculated Property
Cp,gas	866.58	J/mol×K	919.22	Calculated Property
Cp,gas	890.96	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, hexyl 2,3,5-trifluorobenzyl ester.

Sources

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

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