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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8250		Relay (1.0) Calculated Property
ΔfusH°	43.33	kJ/mol	Joback Calculated Property
ΔvapH°	105.57	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-6.29		Relay (1.0) 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	653.09	K	Relay (1.0) Calculated Property
Tc	888.35	K	Relay (1.0) Calculated Property
Tfus	366.11	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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.

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

• 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.