Chemical Properties of Terephthalic acid, 2-bromophenethyl hexyl ester

InChI

InChI=1S/C22H25BrO4/c1-2-3-4-7-15-26-21(24)18-10-12-19(13-11-18)22(25)27-16-14-17-8-5-6-9-20(17)23/h5-6,8-13H,2-4,7,14-16H2,1H3

InChI Key

MKYLNQUEOADEPE-UHFFFAOYSA-N

Formula

C22H25BrO4

SMILES

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

Molecular Weight¹

433.34

• 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).
• 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	1.0051		Relay (1.0) Calculated Property
ΔfH°gas	-633.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.06	kJ/mol	Joback Calculated Property
ΔvapH°	123.03	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.86		Relay (1.0) Calculated Property
logPoct/wat	5.586		Crippen Calculated Property
McVol	305.700	ml/mol	McGowan Calculated Property
Pc	1457.90	kPa	Joback Calculated Property
Inp	[3230.00; 3230.00]
Inp	3230.00		NIST
Inp	3230.00		NIST
Tboil	706.75	K	Relay (1.0) Calculated Property
Tc	933.87	K	Relay (1.0) Calculated Property
Tfus	313.31	K	Relay (1.0) Calculated Property
Vc	1.110	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy 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	[920.23; 974.78]	J/mol×K	[948.88; 1177.22]
Cp,gas	920.23	J/mol×K	948.88	Joback Calculated Property
Cp,gas	932.57	J/mol×K	986.94	Joback Calculated Property
Cp,gas	943.54	J/mol×K	1024.99	Joback Calculated Property
Cp,gas	953.18	J/mol×K	1063.05	Joback Calculated Property
Cp,gas	961.57	J/mol×K	1101.11	Joback Calculated Property
Cp,gas	968.75	J/mol×K	1139.17	Joback Calculated Property
Cp,gas	974.78	J/mol×K	1177.22	Joback Calculated Property
η	[0.0000253; 0.0003064]	Pa×s	[560.04; 948.88]
η	0.0003064	Pa×s	560.04	Joback Calculated Property
η	0.0001629	Pa×s	624.85	Joback Calculated Property
η	0.0000975	Pa×s	689.65	Joback Calculated Property
η	0.0000638	Pa×s	754.46	Joback Calculated Property
η	0.0000446	Pa×s	819.27	Joback Calculated Property
η	0.0000329	Pa×s	884.07	Joback Calculated Property
η	0.0000253	Pa×s	948.88	Joback Calculated Property

Similar Compounds

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

Sources

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

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