Chemical Properties of Terephthalic acid, 2-bromophenethyl heptyl ester

InChI

InChI=1S/C23H27BrO4/c1-2-3-4-5-8-16-27-22(25)19-11-13-20(14-12-19)23(26)28-17-15-18-9-6-7-10-21(18)24/h6-7,9-14H,2-5,8,15-17H2,1H3

InChI Key

ZTGKWGPSRNRWOI-UHFFFAOYSA-N

Formula

C23H27BrO4

SMILES

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

Molecular Weight¹

447.36

• 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	1.0458		Relay (1.0) Calculated Property
ΔfH°gas	-655.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.65	kJ/mol	Joback Calculated Property
ΔvapH°	126.20	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.17		Relay (1.0) Calculated Property
logPoct/wat	5.976		Crippen Calculated Property
McVol	319.790	ml/mol	McGowan Calculated Property
Pc	1356.63	kPa	Joback Calculated Property
Inp	[2514.00; 2514.00]
Inp	2514.00		NIST
Inp	2514.00		NIST
Tboil	714.10	K	Relay (1.0) Calculated Property
Tc	940.29	K	Relay (1.0) Calculated Property
Tfus	314.39	K	Relay (1.0) Calculated Property
Vc	1.165	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	[978.77; 1033.22]	J/mol×K	[971.76; 1200.30]
Cp,gas	978.77	J/mol×K	971.76	Joback Calculated Property
Cp,gas	991.14	J/mol×K	1009.85	Joback Calculated Property
Cp,gas	1002.11	J/mol×K	1047.94	Joback Calculated Property
Cp,gas	1011.74	J/mol×K	1086.03	Joback Calculated Property
Cp,gas	1020.09	J/mol×K	1124.12	Joback Calculated Property
Cp,gas	1027.23	J/mol×K	1162.21	Joback Calculated Property
Cp,gas	1033.22	J/mol×K	1200.30	Joback Calculated Property
η	[0.0000216; 0.0002711]	Pa×s	[571.31; 971.76]
η	0.0002711	Pa×s	571.31	Joback Calculated Property
η	0.0001427	Pa×s	638.05	Joback Calculated Property
η	0.0000848	Pa×s	704.79	Joback Calculated Property
η	0.0000552	Pa×s	771.54	Joback Calculated Property
η	0.0000384	Pa×s	838.28	Joback Calculated Property
η	0.0000282	Pa×s	905.02	Joback Calculated Property
η	0.0000216	Pa×s	971.76	Joback Calculated Property

Similar Compounds

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