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

InChI

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

InChI Key

ZFQKOCHXRZEJJJ-UHFFFAOYSA-N

Formula

C12H15BrO2

SMILES

CC(C)C(C)OC(=O)c1cccc(Br)c1

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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Volume, 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	[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 3-Bromobenzoic acid, 3-methylbut-2-yl ester.

Sources

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

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