Chemical Properties of Terephthalic acid, pentyl 4-(trifluoromethyl)benzyl ester

InChI

InChI=1S/C21H21F3O4/c1-2-3-4-13-27-19(25)16-7-9-17(10-8-16)20(26)28-14-15-5-11-18(12-6-15)21(22,23)24/h5-12H,2-4,13-14H2,1H3

InChI Key

NRPJYKJWHVKDBE-UHFFFAOYSA-N

Formula

C21H21F3O4

SMILES

CCCCCOC(=O)c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)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).
• 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	0.9418		Relay (1.0) Calculated Property
ΔfH°gas	-1245.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.01	kJ/mol	Joback Calculated Property
ΔvapH°	104.07	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.10		Relay (1.0) Calculated Property
logPoct/wat	5.409		Crippen Calculated Property
McVol	279.420	ml/mol	McGowan Calculated Property
Pc	1363.65	kPa	Joback Calculated Property
Inp	[2918.00; 2918.00]
Inp	2918.00		NIST
Inp	2918.00		NIST
Tboil	663.65	K	Relay (1.0) Calculated Property
Tc	881.83	K	Relay (1.0) Calculated Property
Tfus	315.45	K	Relay (1.0) Calculated Property
Vc	1.028	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[397.37; 898.50]	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			-1.07950e+01
Coefficient B			1.77362e+00
Coefficient C			-1.07872e-03
Coefficient D			2.14400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	397.37	J/mol×K	273.00	Calculated Property
Cp,gas	491.15	J/mol×K	353.78	Calculated Property
Cp,gas	573.83	J/mol×K	434.56	Calculated Property
Cp,gas	646.08	J/mol×K	515.33	Calculated Property
Cp,gas	708.57	J/mol×K	596.11	Calculated Property
Cp,gas	762.00	J/mol×K	676.89	Calculated Property
Cp,gas	807.02	J/mol×K	757.67	Calculated Property
Cp,gas	844.33	J/mol×K	838.44	Calculated Property
Cp,gas	874.60	J/mol×K	919.22	Calculated Property
Cp,gas	898.50	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, pentyl 4-(trifluoromethyl)benzyl 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.
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