Chemical Properties of Terephthalic acid, 4-bromobenzyl ethyl ester

InChI

InChI=1S/C17H15BrO4/c1-2-21-16(19)13-5-7-14(8-6-13)17(20)22-11-12-3-9-15(18)10-4-12/h3-10H,2,11H2,1H3

InChI Key

FHKQQOGTGIAHRU-UHFFFAOYSA-N

Formula

C17H15BrO4

SMILES

CCOC(=O)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1

Molecular Weight¹

363.20

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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	0.7937		Relay (1.0) Calculated Property
ΔfH°gas	-524.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.95	kJ/mol	Joback Calculated Property
ΔvapH°	107.60	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-5.33		Relay (1.0) Calculated Property
logPoct/wat	3.983		Crippen Calculated Property
McVol	235.250	ml/mol	McGowan Calculated Property
Pc	2363.37	kPa	Joback Calculated Property
Inp	[2861.00; 2861.00]
Inp	2861.00		NIST
Inp	2861.00		NIST
Tboil	666.27	K	Relay (1.0) Calculated Property
Tc	899.06	K	Relay (1.0) Calculated Property
Tfus	341.30	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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	[643.96; 696.86]	J/mol×K	[870.42; 1112.19]
Cp,gas	643.96	J/mol×K	870.42	Joback Calculated Property
Cp,gas	655.66	J/mol×K	910.71	Joback Calculated Property
Cp,gas	666.16	J/mol×K	951.01	Joback Calculated Property
Cp,gas	675.49	J/mol×K	991.30	Joback Calculated Property
Cp,gas	683.69	J/mol×K	1031.60	Joback Calculated Property
Cp,gas	690.80	J/mol×K	1071.89	Joback Calculated Property
Cp,gas	696.86	J/mol×K	1112.19	Joback Calculated Property
η	[0.0000695; 0.0004265]	Pa×s	[563.35; 870.42]
η	0.0004265	Pa×s	563.35	Joback Calculated Property
η	0.0002779	Pa×s	614.53	Joback Calculated Property
η	0.0001934	Pa×s	665.71	Joback Calculated Property
η	0.0001418	Pa×s	716.88	Joback Calculated Property
η	0.0001083	Pa×s	768.06	Joback Calculated Property
η	0.0000856	Pa×s	819.24	Joback Calculated Property
η	0.0000695	Pa×s	870.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 4-bromobenzyl 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.