Chemical Properties of 3-Bromobenzoic acid, 4-methoxy-2-methylbutyl ester

InChI

InChI=1S/C13H17BrO3/c1-10(6-7-16-2)9-17-13(15)11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3

InChI Key

ARBAPUNMLUACSR-UHFFFAOYSA-N

Formula

C13H17BrO3

SMILES

COCCC(C)COC(=O)c1cccc(Br)c1

Molecular Weight¹

301.18

• 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).
• IE : Ionization energy (eV).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[271.97; 604.66]	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			2.88830e+01
Coefficient B			1.02654e+00
Coefficient C			-5.16560e-04
Coefficient D			6.58000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	271.97	J/mol×K	273.00	Calculated Property
Cp,gas	330.31	J/mol×K	353.78	Calculated Property
Cp,gas	382.82	J/mol×K	434.56	Calculated Property
Cp,gas	429.72	J/mol×K	515.33	Calculated Property
Cp,gas	471.19	J/mol×K	596.11	Calculated Property
Cp,gas	507.47	J/mol×K	676.89	Calculated Property
Cp,gas	538.74	J/mol×K	757.67	Calculated Property
Cp,gas	565.23	J/mol×K	838.44	Calculated Property
Cp,gas	587.13	J/mol×K	919.22	Calculated Property
Cp,gas	604.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013567; 0.0001307]	Pa×s	[384.57; 623.05]	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			-1.27163e+01
Coefficient B			2.35109e+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.			384.57
Temperature range, max.			623.05
η	0.0013567	Pa×s	384.57	Calculated Property
η	0.0009148	Pa×s	411.07	Calculated Property
η	0.0006470	Pa×s	437.57	Calculated Property
η	0.0004761	Pa×s	464.06	Calculated Property
η	0.0003621	Pa×s	490.56	Calculated Property
η	0.0002832	Pa×s	517.06	Calculated Property
η	0.0002269	Pa×s	543.56	Calculated Property
η	0.0001856	Pa×s	570.05	Calculated Property
η	0.0001545	Pa×s	596.55	Calculated Property
η	0.0001307	Pa×s	623.05	Calculated Property

Similar Compounds

Find more compounds similar to 3-Bromobenzoic acid, 4-methoxy-2-methylbutyl 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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