Chemical Properties of Terephthalic acid, 2-bromobenzyl butyl ester

InChI

InChI=1S/C19H19BrO4/c1-2-3-12-23-18(21)14-8-10-15(11-9-14)19(22)24-13-16-6-4-5-7-17(16)20/h4-11H,2-3,12-13H2,1H3

InChI Key

GKRZGFDIWNWHQE-UHFFFAOYSA-N

Formula

C19H19BrO4

SMILES

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

Molecular Weight¹

391.26

• 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	0.8773		Relay (1.0) Calculated Property
ΔfH°gas	-561.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.13	kJ/mol	Joback Calculated Property
ΔvapH°	110.20	kJ/mol	Relay (1.0) Calculated Property
IE	8.94	eV	Relay (1.0) Calculated Property
log10WS	-5.90		Relay (1.0) Calculated Property
logPoct/wat	4.763		Crippen Calculated Property
McVol	263.430	ml/mol	McGowan Calculated Property
Pc	1977.07	kPa	Joback Calculated Property
Inp	[2944.00; 2944.00]
Inp	2944.00		NIST
Inp	2944.00		NIST
Tboil	676.57	K	Relay (1.0) Calculated Property
Tc	911.47	K	Relay (1.0) Calculated Property
Tfus	326.11	K	Relay (1.0) Calculated Property
Vc	0.949	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	[756.39; 810.93]	J/mol×K	[916.18; 1152.18]
Cp,gas	756.39	J/mol×K	916.18	Joback Calculated Property
Cp,gas	768.42	J/mol×K	955.51	Joback Calculated Property
Cp,gas	779.21	J/mol×K	994.85	Joback Calculated Property
Cp,gas	788.81	J/mol×K	1034.18	Joback Calculated Property
Cp,gas	797.27	J/mol×K	1073.52	Joback Calculated Property
Cp,gas	804.63	J/mol×K	1112.85	Joback Calculated Property
Cp,gas	810.93	J/mol×K	1152.18	Joback Calculated Property
η	[0.0000523; 0.0003492]	Pa×s	[585.89; 916.18]
η	0.0003492	Pa×s	585.89	Joback Calculated Property
η	0.0002222	Pa×s	640.94	Joback Calculated Property
η	0.0001518	Pa×s	695.99	Joback Calculated Property
η	0.0001097	Pa×s	751.04	Joback Calculated Property
η	0.0000829	Pa×s	806.08	Joback Calculated Property
η	0.0000649	Pa×s	861.13	Joback Calculated Property
η	0.0000523	Pa×s	916.18	Joback Calculated Property

Similar Compounds

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