Chemical Properties of Terephthalic acid, 4-bromo-2,6-difluorobenzyl ethyl ester

InChI

InChI=1S/C17H13BrF2O4/c1-2-23-16(21)10-3-5-11(6-4-10)17(22)24-9-13-14(19)7-12(18)8-15(13)20/h3-8H,2,9H2,1H3

InChI Key

NGELAPXOKTXNOP-UHFFFAOYSA-N

Formula

C17H13BrF2O4

SMILES

CCOC(=O)c1ccc(C(=O)OCc2c(F)cc(Br)cc2F)cc1

Molecular Weight¹

399.18

• 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°	-564.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-822.52	kJ/mol	Joback Calculated Property
ΔfusH°	43.33	kJ/mol	Joback Calculated Property
ΔvapH°	83.75	kJ/mol	Joback Calculated Property
log10WS	-6.31		Crippen Calculated Property
logPoct/wat	4.261		Crippen Calculated Property
McVol	238.790	ml/mol	McGowan Calculated Property
Pc	2110.00	kPa	Joback Calculated Property
Inp	[2248.00; 2248.00]
Inp	2248.00		NIST
Inp	2248.00		NIST
Tboil	878.92	K	Joback Calculated Property
Tc	1106.73	K	Joback Calculated Property
Tfus	589.57	K	Joback Calculated Property
Vc	0.917	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[655.49; 703.02]	J/mol×K	[878.92; 1106.73]
Cp,gas	655.49	J/mol×K	878.92	Joback Calculated Property
Cp,gas	666.05	J/mol×K	916.89	Joback Calculated Property
Cp,gas	675.52	J/mol×K	954.86	Joback Calculated Property
Cp,gas	683.94	J/mol×K	992.83	Joback Calculated Property
Cp,gas	691.32	J/mol×K	1030.80	Joback Calculated Property
Cp,gas	697.67	J/mol×K	1068.77	Joback Calculated Property
Cp,gas	703.02	J/mol×K	1106.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 4-bromo-2,6-difluorobenzyl ethyl ester.

Sources

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

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