Chemical Properties of Terephthalic acid, 2-bromobenzyl propyl ester

InChI

InChI=1S/C18H17BrO4/c1-2-11-22-17(20)13-7-9-14(10-8-13)18(21)23-12-15-5-3-4-6-16(15)19/h3-10H,2,11-12H2,1H3

InChI Key

HXIWMTGMOAZVQL-UHFFFAOYSA-N

Formula

C18H17BrO4

SMILES

CCCOC(=O)c1ccc(C(=O)OCc2ccccc2Br)cc1

Molecular Weight¹

377.23

• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8308		Relay (1.0) Calculated Property
ΔfH°gas	-540.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.70	kJ/mol	Joback Calculated Property
ΔvapH°	106.62	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-5.64		Relay (1.0) Calculated Property
logPoct/wat	4.373		Crippen Calculated Property
McVol	249.340	ml/mol	McGowan Calculated Property
Pc	2001.91	kPa	Joback Calculated Property
Inp	[2782.00; 2782.00]
Inp	2782.00		NIST
Inp	2782.00		NIST
Tboil	671.94	K	Relay (1.0) Calculated Property
Tc	903.97	K	Relay (1.0) Calculated Property
Tfus	335.01	K	Relay (1.0) Calculated Property
Vc	0.899	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[692.36; 745.94]	J/mol×K	[857.36; 1092.70]
Cp,gas	692.36	J/mol×K	857.36	Joback Calculated Property
Cp,gas	704.46	J/mol×K	896.58	Joback Calculated Property
Cp,gas	715.24	J/mol×K	935.81	Joback Calculated Property
Cp,gas	724.73	J/mol×K	975.03	Joback Calculated Property
Cp,gas	732.98	J/mol×K	1014.26	Joback Calculated Property
Cp,gas	740.04	J/mol×K	1053.48	Joback Calculated Property
Cp,gas	745.94	J/mol×K	1092.70	Joback Calculated Property
η	[0.0000461; 0.0004848]	Pa×s	[514.96; 857.36]
η	0.0004848	Pa×s	514.96	Joback Calculated Property
η	0.0002694	Pa×s	572.03	Joback Calculated Property
η	0.0001665	Pa×s	629.09	Joback Calculated Property
η	0.0001115	Pa×s	686.16	Joback Calculated Property
η	0.0000794	Pa×s	743.23	Joback Calculated Property
η	0.0000593	Pa×s	800.29	Joback Calculated Property
η	0.0000461	Pa×s	857.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 2-bromobenzyl propyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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