Chemical Properties of 2-(Acetyloxy)-5-bromobenzoic acid

InChI

InChI=1S/C9H7BrO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)

InChI Key

VRJBEVQGJOSGOX-UHFFFAOYSA-N

Formula

C9H7BrO4

SMILES

CC(=O)Oc1ccc(Br)cc1C(=O)O

Molecular Weight¹

259.05

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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, Standard Gibbs free energy of formation, Acentric Factor 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	[188.20; 387.00]	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			2.76000e+01
Coefficient B			6.95120e-01
Coefficient C			-4.12320e-04
Coefficient D			7.66000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	188.20	J/mol×K	273.00	Calculated Property
Cp,gas	225.30	J/mol×K	353.78	Calculated Property
Cp,gas	258.09	J/mol×K	434.56	Calculated Property
Cp,gas	286.80	J/mol×K	515.33	Calculated Property
Cp,gas	311.68	J/mol×K	596.11	Calculated Property
Cp,gas	332.96	J/mol×K	676.89	Calculated Property
Cp,gas	350.89	J/mol×K	757.67	Calculated Property
Cp,gas	365.71	J/mol×K	838.44	Calculated Property
Cp,gas	377.67	J/mol×K	919.22	Calculated Property
Cp,gas	387.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0089588; 0.0002013]	Pa×s	[333.15; 665.47]	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			-1.23160e+01
Coefficient B			2.53222e+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.			333.15
Temperature range, max.			665.47
η	0.0089588	Pa×s	333.15	Calculated Property
η	0.0041965	Pa×s	370.07	Calculated Property
η	0.0022558	Pa×s	407.00	Calculated Property
η	0.0013444	Pa×s	443.92	Calculated Property
η	0.0008676	Pa×s	480.85	Calculated Property
η	0.0005960	Pa×s	517.77	Calculated Property
η	0.0004304	Pa×s	554.70	Calculated Property
η	0.0003237	Pa×s	591.62	Calculated Property
η	0.0002517	Pa×s	628.54	Calculated Property
η	0.0002013	Pa×s	665.47	Calculated Property

Similar Compounds

Find more compounds similar to 2-(Acetyloxy)-5-bromobenzoic acid.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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