Chemical Properties of (E)-3-(2-Bromophenyl)propenoic acid (CAS 7499-56-1)

InChI

InChI=1S/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+

InChI Key

OMHDOOAFLCMRFX-AATRIKPKSA-N

Formula

C9H7BrO2

SMILES

O=C(O)C=Cc1ccccc1Br

Molecular Weight¹

227.06

CAS

7499-56-1

Other Names

• 2-Bromocinnamic acid
• o-Bromocinnamic acid
• 2-Propenoic acid, 3-(2-bromophenyl)-
• Cinnamic acid, o-bromo-

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase 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).
• 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	[155.31; 351.35]	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			-2.62900e+01
Coefficient B			8.29400e-01
Coefficient C			-6.57760e-04
Coefficient D			2.06000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	155.31	J/mol×K	273.00	Calculated Property
Cp,gas	193.93	J/mol×K	353.78	Calculated Property
Cp,gas	226.82	J/mol×K	434.56	Calculated Property
Cp,gas	254.64	J/mol×K	515.33	Calculated Property
Cp,gas	278.03	J/mol×K	596.11	Calculated Property
Cp,gas	297.64	J/mol×K	676.89	Calculated Property
Cp,gas	314.12	J/mol×K	757.67	Calculated Property
Cp,gas	328.14	J/mol×K	838.44	Calculated Property
Cp,gas	340.33	J/mol×K	919.22	Calculated Property
Cp,gas	351.35	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009217; 0.0002207]	Pa×s	[445.45; 630.44]	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			-1.18608e+01
Coefficient B			2.17000e+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.			445.45
Temperature range, max.			630.44
η	0.0009217	Pa×s	445.45	Calculated Property
η	0.0007435	Pa×s	466.00	Calculated Property
η	0.0006107	Pa×s	486.56	Calculated Property
η	0.0005097	Pa×s	507.11	Calculated Property
η	0.0004314	Pa×s	527.67	Calculated Property
η	0.0003698	Pa×s	548.22	Calculated Property
η	0.0003205	Pa×s	568.78	Calculated Property
η	0.0002806	Pa×s	589.33	Calculated Property
η	0.0002478	Pa×s	609.89	Calculated Property
η	0.0002207	Pa×s	630.44	Calculated Property

Similar Compounds

Find more compounds similar to (E)-3-(2-Bromophenyl)propenoic acid.

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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