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

InChI

InChI=1S/C18H16BrFO4/c1-2-9-23-17(21)12-3-5-13(6-4-12)18(22)24-11-14-10-15(20)7-8-16(14)19/h3-8,10H,2,9,11H2,1H3

InChI Key

BNNHOTYCXQJOIJ-UHFFFAOYSA-N

Formula

C18H16BrFO4

SMILES

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

Molecular Weight¹

395.22

• 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°	-351.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-635.58	kJ/mol	Joback Calculated Property
ΔfusH°	43.23	kJ/mol	Joback Calculated Property
ΔvapH°	86.13	kJ/mol	Joback Calculated Property
log10WS	-6.40		Crippen Calculated Property
logPoct/wat	4.512		Crippen Calculated Property
McVol	251.110	ml/mol	McGowan Calculated Property
Pc	2041.91	kPa	Joback Calculated Property
Inp	[2720.00; 2720.00]
Inp	2720.00		NIST
Inp	2720.00		NIST
Tboil	897.55	K	Joback Calculated Property
Tc	1129.47	K	Joback Calculated Property
Tfus	587.73	K	Joback Calculated Property
Vc	0.956	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[705.53; 756.59]	J/mol×K	[897.55; 1129.47]
Cp,gas	705.53	J/mol×K	897.55	Joback Calculated Property
Cp,gas	716.83	J/mol×K	936.20	Joback Calculated Property
Cp,gas	726.98	J/mol×K	974.86	Joback Calculated Property
Cp,gas	736.00	J/mol×K	1013.51	Joback Calculated Property
Cp,gas	743.92	J/mol×K	1052.16	Joback Calculated Property
Cp,gas	750.77	J/mol×K	1090.82	Joback Calculated Property
Cp,gas	756.59	J/mol×K	1129.47	Joback Calculated Property

Similar Compounds

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

Sources

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

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