Chemical Properties of Terephthalic acid, ethyl 4-fluorophenethyl ester

InChI

InChI=1S/C18H17FO4/c1-2-22-17(20)14-5-7-15(8-6-14)18(21)23-12-11-13-3-9-16(19)10-4-13/h3-10H,2,11-12H2,1H3

InChI Key

GDMKKTXLTMMQEB-UHFFFAOYSA-N

Formula

C18H17FO4

SMILES

CCOC(=O)c1ccc(C(=O)OCCc2ccc(F)cc2)cc1

Molecular Weight¹

316.32

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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	0.8168		Relay (1.0) Calculated Property
ΔfusH°	41.50	kJ/mol	Joback Calculated Property
ΔvapH°	108.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-4.96		Relay (1.0) Calculated Property
logPoct/wat	3.402		Crippen Calculated Property
McVol	233.610	ml/mol	McGowan Calculated Property
Pc	1812.32	kPa	Joback Calculated Property
Inp	[2488.00; 2488.00]
Inp	2488.00		NIST
Inp	2488.00		NIST
Tboil	654.71	K	Relay (1.0) Calculated Property
Tc	871.65	K	Relay (1.0) Calculated Property
Tfus	301.67	K	Relay (1.0) Calculated Property
Vc	0.868	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[318.79; 728.12]	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			4.22300e+00
Coefficient B			1.33922e+00
Coefficient C			-7.10920e-04
Coefficient D			9.56000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	318.79	J/mol×K	273.00	Calculated Property
Cp,gas	393.26	J/mol×K	353.78	Calculated Property
Cp,gas	459.78	J/mol×K	434.56	Calculated Property
Cp,gas	518.65	J/mol×K	515.33	Calculated Property
Cp,gas	570.17	J/mol×K	596.11	Calculated Property
Cp,gas	614.65	J/mol×K	676.89	Calculated Property
Cp,gas	652.38	J/mol×K	757.67	Calculated Property
Cp,gas	683.66	J/mol×K	838.44	Calculated Property
Cp,gas	708.81	J/mol×K	919.22	Calculated Property
Cp,gas	728.12	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, ethyl 4-fluorophenethyl ester.

Sources

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

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