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

InChI

InChI=1S/C20H20BrFO4/c1-2-3-4-11-25-19(23)14-5-7-15(8-6-14)20(24)26-13-16-12-17(22)9-10-18(16)21/h5-10,12H,2-4,11,13H2,1H3

InChI Key

GTRPZHHWVYSOGD-UHFFFAOYSA-N

Formula

C20H20BrFO4

SMILES

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

Molecular Weight¹

423.27

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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
ΔfG°	-334.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-676.86	kJ/mol	Joback Calculated Property
ΔfusH°	48.41	kJ/mol	Joback Calculated Property
ΔvapH°	90.58	kJ/mol	Joback Calculated Property
log10WS	-7.24		Crippen Calculated Property
logPoct/wat	5.292		Crippen Calculated Property
McVol	279.290	ml/mol	McGowan Calculated Property
Pc	1728.90	kPa	Joback Calculated Property
Inp	[2994.00; 2994.00]
Inp	2994.00		NIST
Inp	2994.00		NIST
Tboil	943.31	K	Joback Calculated Property
Tc	1172.56	K	Joback Calculated Property
Tfus	610.27	K	Joback Calculated Property
Vc	1.067	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[819.36; 871.64]	J/mol×K	[943.31; 1172.56]
Cp,gas	819.36	J/mol×K	943.31	Joback Calculated Property
Cp,gas	830.97	J/mol×K	981.52	Joback Calculated Property
Cp,gas	841.38	J/mol×K	1019.73	Joback Calculated Property
Cp,gas	850.61	J/mol×K	1057.94	Joback Calculated Property
Cp,gas	858.70	J/mol×K	1096.15	Joback Calculated Property
Cp,gas	865.70	J/mol×K	1134.35	Joback Calculated Property
Cp,gas	871.64	J/mol×K	1172.56	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 2-bromo-5-fluorobenzyl pentyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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