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

InChI

InChI=1S/C19H17F3O4/c1-2-3-8-25-18(23)12-4-6-13(7-5-12)19(24)26-11-14-9-15(20)10-16(21)17(14)22/h4-7,9-10H,2-3,8,11H2,1H3

InChI Key

LEIZTULMRHUETO-UHFFFAOYSA-N

Formula

C19H17F3O4

SMILES

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

Molecular Weight¹

366.33

• 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	0.9058		Relay (1.0) Calculated Property
ΔfH°gas	-1106.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.47	kJ/mol	Joback Calculated Property
ΔvapH°	102.35	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.20		Relay (1.0) Calculated Property
logPoct/wat	4.418		Crippen Calculated Property
McVol	251.240	ml/mol	McGowan Calculated Property
Pc	1519.94	kPa	Joback Calculated Property
Inp	[2571.00; 2571.00]
Inp	2571.00		NIST
Inp	2571.00		NIST
Tboil	640.90	K	Relay (1.0) Calculated Property
Tc	863.87	K	Relay (1.0) Calculated Property
Tfus	301.59	K	Relay (1.0) Calculated Property
Vc	0.933	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	[361.50; 787.77]	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			4.40940e+01
Coefficient B			1.33882e+00
Coefficient C			-6.64040e-04
Coefficient D			6.89000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	361.50	J/mol×K	273.00	Calculated Property
Cp,gas	437.68	J/mol×K	353.78	Calculated Property
Cp,gas	506.14	J/mol×K	434.56	Calculated Property
Cp,gas	567.11	J/mol×K	515.33	Calculated Property
Cp,gas	620.81	J/mol×K	596.11	Calculated Property
Cp,gas	667.45	J/mol×K	676.89	Calculated Property
Cp,gas	707.24	J/mol×K	757.67	Calculated Property
Cp,gas	740.42	J/mol×K	838.44	Calculated Property
Cp,gas	767.19	J/mol×K	919.22	Calculated Property
Cp,gas	787.77	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

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