Chemical Properties of Terephthalic acid, 2-bromo-5-fluorobenzyl heptyl ester

InChI

InChI=1S/C22H24BrFO4/c1-2-3-4-5-6-13-27-21(25)16-7-9-17(10-8-16)22(26)28-15-18-14-19(24)11-12-20(18)23/h7-12,14H,2-6,13,15H2,1H3

InChI Key

JHZQEVRFNZNUNJ-UHFFFAOYSA-N

Formula

C22H24BrFO4

SMILES

CCCCCCCOC(=O)c1ccc(C(=O)OCc2cc(F)ccc2Br)cc1

Molecular Weight¹

451.33

• 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	1.0280		Relay (1.0) Calculated Property
ΔfusH°	56.75	kJ/mol	Joback Calculated Property
log10WS	-7.23		Relay (1.0) Calculated Property
logPoct/wat	6.072		Crippen Calculated Property
McVol	307.470	ml/mol	McGowan Calculated Property
Pc	1393.33	kPa	Joback Calculated Property
Inp	[3205.00; 3205.00]
Inp	3205.00		NIST
Inp	3205.00		NIST
Tboil	697.68	K	Relay (1.0) Calculated Property
Tc	926.74	K	Relay (1.0) Calculated Property
Tfus	319.33	K	Relay (1.0) Calculated Property
Vc	1.118	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	[420.18; 940.52]	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			2.30770e+01
Coefficient B			1.69792e+00
Coefficient C			-9.32880e-04
Coefficient D			1.52400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	420.18	J/mol×K	273.00	Calculated Property
Cp,gas	513.75	J/mol×K	353.78	Calculated Property
Cp,gas	597.26	J/mol×K	434.56	Calculated Property
Cp,gas	671.19	J/mol×K	515.33	Calculated Property
Cp,gas	736.01	J/mol×K	596.11	Calculated Property
Cp,gas	792.22	J/mol×K	676.89	Calculated Property
Cp,gas	840.29	J/mol×K	757.67	Calculated Property
Cp,gas	880.71	J/mol×K	838.44	Calculated Property
Cp,gas	913.96	J/mol×K	919.22	Calculated Property
Cp,gas	940.52	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 2-bromo-5-fluorobenzyl heptyl 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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