Chemical Properties of Terephthalic acid, 2-bromophenethyl pentyl ester

InChI

InChI=1S/C21H23BrO4/c1-2-3-6-14-25-20(23)17-9-11-18(12-10-17)21(24)26-15-13-16-7-4-5-8-19(16)22/h4-5,7-12H,2-3,6,13-15H2,1H3

InChI Key

APIYRPAVFSRKIR-UHFFFAOYSA-N

Formula

C21H23BrO4

SMILES

CCCCCOC(=O)c1ccc(C(=O)OCCc2ccccc2Br)cc1

Molecular Weight¹

419.31

• 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	0.9641		Relay (1.0) Calculated Property
ΔfH°gas	-612.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.47	kJ/mol	Joback Calculated Property
ΔvapH°	119.42	kJ/mol	Relay (1.0) Calculated Property
IE	8.90	eV	Relay (1.0) Calculated Property
log10WS	-6.52		Relay (1.0) Calculated Property
logPoct/wat	5.196		Crippen Calculated Property
McVol	291.610	ml/mol	McGowan Calculated Property
Pc	1570.96	kPa	Joback Calculated Property
Inp	[3124.00; 3124.00]
Inp	3124.00		NIST
Inp	3124.00		NIST
Tboil	699.30	K	Relay (1.0) Calculated Property
Tc	927.15	K	Relay (1.0) Calculated Property
Tfus	314.25	K	Relay (1.0) Calculated Property
Vc	1.056	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	[862.26; 916.81]	J/mol×K	[926.00; 1154.97]
Cp,gas	862.26	J/mol×K	926.00	Joback Calculated Property
Cp,gas	874.57	J/mol×K	964.16	Joback Calculated Property
Cp,gas	885.53	J/mol×K	1002.32	Joback Calculated Property
Cp,gas	895.17	J/mol×K	1040.49	Joback Calculated Property
Cp,gas	903.57	J/mol×K	1078.65	Joback Calculated Property
Cp,gas	910.76	J/mol×K	1116.81	Joback Calculated Property
Cp,gas	916.81	J/mol×K	1154.97	Joback Calculated Property
η	[0.0000294; 0.0003453]	Pa×s	[548.77; 926.00]
η	0.0003453	Pa×s	548.77	Joback Calculated Property
η	0.0001855	Pa×s	611.64	Joback Calculated Property
η	0.0001119	Pa×s	674.51	Joback Calculated Property
η	0.0000736	Pa×s	737.38	Joback Calculated Property
η	0.0000517	Pa×s	800.26	Joback Calculated Property
η	0.0000382	Pa×s	863.13	Joback Calculated Property
η	0.0000294	Pa×s	926.00	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 2-bromophenethyl pentyl ester.

Sources

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

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