Chemical Properties of Terephthalic acid, isobutyl 2-fluorophenethyl ester

InChI

InChI=1S/C20H21FO4/c1-14(2)13-25-20(23)17-9-7-16(8-10-17)19(22)24-12-11-15-5-3-4-6-18(15)21/h3-10,14H,11-13H2,1-2H3

InChI Key

GJFZYHRYUGGCHI-UHFFFAOYSA-N

Formula

C20H21FO4

SMILES

CC(C)COC(=O)c1ccc(C(=O)OCCc2ccccc2F)cc1

Molecular Weight¹

344.38

• 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	0.8663		Relay (1.0) Calculated Property
ΔfusH°	43.15	kJ/mol	Joback Calculated Property
log10WS	-5.36		Relay (1.0) Calculated Property
logPoct/wat	4.038		Crippen Calculated Property
McVol	261.790	ml/mol	McGowan Calculated Property
Pc	1558.58	kPa	Joback Calculated Property
Inp	[2587.00; 2587.00]
Inp	2587.00		NIST
Inp	2587.00		NIST
Tboil	663.48	K	Relay (1.0) Calculated Property
Tc	887.97	K	Relay (1.0) Calculated Property
Tfus	322.93	K	Relay (1.0) Calculated Property
Vc	0.965	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	[360.90; 831.84]	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			7.23000e-01
Coefficient B			1.53514e+00
Coefficient C			-8.22920e-04
Coefficient D			1.18900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	360.90	J/mol×K	273.00	Calculated Property
Cp,gas	446.09	J/mol×K	353.78	Calculated Property
Cp,gas	522.18	J/mol×K	434.56	Calculated Property
Cp,gas	589.56	J/mol×K	515.33	Calculated Property
Cp,gas	648.60	J/mol×K	596.11	Calculated Property
Cp,gas	699.67	J/mol×K	676.89	Calculated Property
Cp,gas	743.16	J/mol×K	757.67	Calculated Property
Cp,gas	779.43	J/mol×K	838.44	Calculated Property
Cp,gas	808.87	J/mol×K	919.22	Calculated Property
Cp,gas	831.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, isobutyl 2-fluorophenethyl 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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