Chemical Properties of Terephthalic acid, 2-bromobenzyl isobutyl ester

InChI

InChI=1S/C19H19BrO4/c1-13(2)11-23-18(21)14-7-9-15(10-8-14)19(22)24-12-16-5-3-4-6-17(16)20/h3-10,13H,11-12H2,1-2H3

InChI Key

FFNHVURDSWJESG-UHFFFAOYSA-N

Formula

C19H19BrO4

SMILES

CC(C)COC(=O)c1ccc(C(=O)OCc2ccccc2Br)cc1

Molecular Weight¹

391.26

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	42.77	kJ/mol	Joback Calculated Property
log10WS	-5.79		Relay (1.0) Calculated Property
logPoct/wat	4.619		Crippen Calculated Property
McVol	263.430	ml/mol	McGowan Calculated Property
Inp	[2837.00; 2837.00]
Inp	2837.00		NIST
Inp	2837.00		NIST
Tboil	676.14	K	Relay (1.0) Calculated Property
Tfus	341.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[345.48; 782.25]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.73200e+00
Coefficient B			1.46654e+00
Coefficient C			-8.23520e-04
Coefficient D			1.35500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	345.48	J/mol×K	273.00	Calculated Property
Cp,gas	425.49	J/mol×K	353.78	Calculated Property
Cp,gas	496.63	J/mol×K	434.56	Calculated Property
Cp,gas	559.33	J/mol×K	515.33	Calculated Property
Cp,gas	614.02	J/mol×K	596.11	Calculated Property
Cp,gas	661.12	J/mol×K	676.89	Calculated Property
Cp,gas	701.07	J/mol×K	757.67	Calculated Property
Cp,gas	734.28	J/mol×K	838.44	Calculated Property
Cp,gas	761.20	J/mol×K	919.22	Calculated Property
Cp,gas	782.25	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004871; 0.0000574]	Pa×s	[511.23; 780.90]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.38196e+01
Coefficient B			3.16584e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			511.23
Temperature range, max.			780.90
η	0.0004871	Pa×s	511.23	Calculated Property
η	0.0003457	Pa×s	541.19	Calculated Property
η	0.0002544	Pa×s	571.16	Calculated Property
η	0.0001930	Pa×s	601.12	Calculated Property
η	0.0001503	Pa×s	631.09	Calculated Property
η	0.0001197	Pa×s	661.05	Calculated Property
η	0.0000973	Pa×s	691.01	Calculated Property
η	0.0000804	Pa×s	720.98	Calculated Property
η	0.0000675	Pa×s	750.94	Calculated Property
η	0.0000574	Pa×s	780.90	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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