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

InChI

InChI=1S/C20H19F3O4/c1-2-3-12-26-18(24)15-6-8-16(9-7-15)19(25)27-13-14-4-10-17(11-5-14)20(21,22)23/h4-11H,2-3,12-13H2,1H3

InChI Key

DALSFLCIPYNXOG-UHFFFAOYSA-N

Formula

C20H19F3O4

SMILES

CCCCOC(=O)c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)cc1

Molecular Weight¹

380.36

• 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	0.8983		Relay (1.0) Calculated Property
ΔfH°gas	-1226.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.42	kJ/mol	Joback Calculated Property
ΔvapH°	101.75	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.76		Relay (1.0) Calculated Property
logPoct/wat	5.019		Crippen Calculated Property
McVol	265.330	ml/mol	McGowan Calculated Property
Pc	1465.73	kPa	Joback Calculated Property
Inp	[2816.00; 2816.00]
Inp	2816.00		NIST
Inp	2816.00		NIST
Tboil	654.82	K	Relay (1.0) Calculated Property
Tc	871.66	K	Relay (1.0) Calculated Property
Tfus	313.89	K	Relay (1.0) Calculated Property
Vc	0.976	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	[376.16; 846.91]	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			-9.88600e+00
Coefficient B			1.67862e+00
Coefficient C			-1.02432e-03
Coefficient D			2.02500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	376.16	J/mol×K	273.00	Calculated Property
Cp,gas	464.74	J/mol×K	353.78	Calculated Property
Cp,gas	542.75	J/mol×K	434.56	Calculated Property
Cp,gas	610.85	J/mol×K	515.33	Calculated Property
Cp,gas	669.66	J/mol×K	596.11	Calculated Property
Cp,gas	719.83	J/mol×K	676.89	Calculated Property
Cp,gas	762.00	J/mol×K	757.67	Calculated Property
Cp,gas	796.81	J/mol×K	838.44	Calculated Property
Cp,gas	824.90	J/mol×K	919.22	Calculated Property
Cp,gas	846.91	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

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