Chemical Properties of 3-(4-Bromobenzoyl)propionic acid (CAS 6340-79-0)

InChI

InChI=1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

InChI Key

ZODFRCZNTXLDDW-UHFFFAOYSA-N

Formula

C10H9BrO3

SMILES

O=C(O)CCC(=O)c1ccc(Br)cc1

Molecular Weight¹

257.08

CAS

6340-79-0

Other Names

• 3-(p-Bromobenzoyl)propionic acid
• «beta»-(p-Bromobenzoyl)propionic acid
• Benzenebutanoic acid, 4-bromo-«gamma»-oxo-

• 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).
• 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, Enthalpy of vaporization at standard conditions, 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	[191.45; 422.54]	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			-5.65800e+00
Coefficient B			8.76400e-01
Coefficient C			-6.09660e-04
Coefficient D			1.61460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	191.45	J/mol×K	273.00	Calculated Property
Cp,gas	235.24	J/mol×K	353.78	Calculated Property
Cp,gas	273.31	J/mol×K	434.56	Calculated Property
Cp,gas	306.17	J/mol×K	515.33	Calculated Property
Cp,gas	334.33	J/mol×K	596.11	Calculated Property
Cp,gas	358.31	J/mol×K	676.89	Calculated Property
Cp,gas	378.61	J/mol×K	757.67	Calculated Property
Cp,gas	395.74	J/mol×K	838.44	Calculated Property
Cp,gas	410.21	J/mol×K	919.22	Calculated Property
Cp,gas	422.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008687; 0.0002627]	Pa×s	[511.73; 674.66]	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			-1.20006e+01
Coefficient B			2.53411e+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.			511.73
Temperature range, max.			674.66
η	0.0008687	Pa×s	511.73	Calculated Property
η	0.0007334	Pa×s	529.83	Calculated Property
η	0.0006262	Pa×s	547.94	Calculated Property
η	0.0005401	Pa×s	566.04	Calculated Property
η	0.0004702	Pa×s	584.15	Calculated Property
η	0.0004127	Pa×s	602.25	Calculated Property
η	0.0003650	Pa×s	620.35	Calculated Property
η	0.0003251	Pa×s	638.46	Calculated Property
η	0.0002914	Pa×s	656.56	Calculated Property
η	0.0002627	Pa×s	674.66	Calculated Property

Similar Compounds

Find more compounds similar to 3-(4-Bromobenzoyl)propionic 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.