Chemical Properties of 2-Bromobenzoic acid, 3-methylbut-2-yl ester

InChI

InChI=1S/C12H15BrO2/c1-8(2)9(3)15-12(14)10-6-4-5-7-11(10)13/h4-9H,1-3H3

InChI Key

FBOMHQXAOJVAFS-UHFFFAOYSA-N

Formula

C12H15BrO2

SMILES

CC(C)C(C)OC(=O)c1ccccc1Br

Molecular Weight¹

271.15

• 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).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[235.04; 535.11]	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			2.61000e+00
Coefficient B			1.00066e+00
Coefficient C			-5.76360e-04
Coefficient D			1.08200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	235.04	J/mol×K	273.00	Calculated Property
Cp,gas	289.28	J/mol×K	353.78	Calculated Property
Cp,gas	337.49	J/mol×K	434.56	Calculated Property
Cp,gas	380.03	J/mol×K	515.33	Calculated Property
Cp,gas	417.23	J/mol×K	596.11	Calculated Property
Cp,gas	449.43	J/mol×K	676.89	Calculated Property
Cp,gas	476.97	J/mol×K	757.67	Calculated Property
Cp,gas	500.21	J/mol×K	838.44	Calculated Property
Cp,gas	519.47	J/mol×K	919.22	Calculated Property
Cp,gas	535.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027247; 0.0001598]	Pa×s	[336.07; 598.69]	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			-1.23703e+01
Coefficient B			2.17266e+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.			336.07
Temperature range, max.			598.69
η	0.0027247	Pa×s	336.07	Calculated Property
η	0.0016256	Pa×s	365.25	Calculated Property
η	0.0010469	Pa×s	394.43	Calculated Property
η	0.0007163	Pa×s	423.61	Calculated Property
η	0.0005147	Pa×s	452.79	Calculated Property
η	0.0003849	Pa×s	481.97	Calculated Property
η	0.0002976	Pa×s	511.15	Calculated Property
η	0.0002366	Pa×s	540.33	Calculated Property
η	0.0001925	Pa×s	569.51	Calculated Property
η	0.0001598	Pa×s	598.69	Calculated Property

Similar Compounds

Find more compounds similar to 2-Bromobenzoic acid, 3-methylbut-2-yl 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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