Chemical Properties of «alpha»-Bromoisobutyric acid (CAS 2052-01-9)

InChI

InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)

InChI Key

XXSPGBOGLXKMDU-UHFFFAOYSA-N

Formula

C4H7BrO2

SMILES

CC(C)(Br)C(=O)O

Molecular Weight¹

167.00

CAS

2052-01-9

Other Names

• .alpha.-Bromoisobutyric acid
• 2-Bromo-2-methylpropanoic acid
• 2-Bromo-2-methylpropionic acid
• 2-Bromoisobutyric acid
• Isobromobutyric acid
• Propanoic acid, 2-bromo-2-methyl-
• Propionic acid, 2-bromo-2-methyl-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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 formation at standard conditions, 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	[116.49; 247.01]	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			-1.24300e+01
Coefficient B			5.98640e-01
Coefficient C			-5.09600e-04
Coefficient D			1.70400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	116.49	J/mol×K	273.00	Calculated Property
Cp,gas	143.12	J/mol×K	353.78	Calculated Property
Cp,gas	165.46	J/mol×K	434.56	Calculated Property
Cp,gas	184.06	J/mol×K	515.33	Calculated Property
Cp,gas	199.44	J/mol×K	596.11	Calculated Property
Cp,gas	212.14	J/mol×K	676.89	Calculated Property
Cp,gas	222.71	J/mol×K	757.67	Calculated Property
Cp,gas	231.69	J/mol×K	838.44	Calculated Property
Cp,gas	239.61	J/mol×K	919.22	Calculated Property
Cp,gas	247.01	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0035969; 0.0003642]	Pa×s	[319.40; 506.33]	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			-1.18310e+01
Coefficient B			1.98134e+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.			319.40
Temperature range, max.			506.33
η	0.0035969	Pa×s	319.40	Calculated Property
η	0.0024628	Pa×s	340.17	Calculated Property
η	0.0017615	Pa×s	360.94	Calculated Property
η	0.0013066	Pa×s	381.71	Calculated Property
η	0.0009996	Pa×s	402.48	Calculated Property
η	0.0007851	Pa×s	423.25	Calculated Property
η	0.0006307	Pa×s	444.02	Calculated Property
η	0.0005167	Pa×s	464.79	Calculated Property
η	0.0004305	Pa×s	485.56	Calculated Property
η	0.0003642	Pa×s	506.33	Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Bromoisobutyric 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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