Chemical Properties of Propanoic acid, 3-bromo-2-(bromomethyl)- (CAS 41459-42-1)

InChI

InChI=1S/C4H6Br2O2/c5-1-3(2-6)4(7)8/h3H,1-2H2,(H,7,8)

InChI Key

QQZJWQCLWOQDQV-UHFFFAOYSA-N

Formula

C4H6Br2O2

SMILES

O=C(O)C(CBr)CBr

Molecular Weight¹

245.90

CAS

41459-42-1

Other Names

• «beta»,«beta»-Dibromoisobutyric acid
• Propionic acid, 3-bromo-2-(bromomethyl)-
• 3-BROMO-2-(BROMOMETHYL)PROPIONIC ACID

• 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).
• 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 formation at standard conditions, 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	[131.62; 255.15]	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			1.85520e+01
Coefficient B			5.16900e-01
Coefficient C			-4.12400e-04
Coefficient D			1.32100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	131.62	J/mol×K	273.00	Calculated Property
Cp,gas	155.65	J/mol×K	353.78	Calculated Property
Cp,gas	176.14	J/mol×K	434.56	Calculated Property
Cp,gas	193.49	J/mol×K	515.33	Calculated Property
Cp,gas	208.12	J/mol×K	596.11	Calculated Property
Cp,gas	220.45	J/mol×K	676.89	Calculated Property
Cp,gas	230.90	J/mol×K	757.67	Calculated Property
Cp,gas	239.89	J/mol×K	838.44	Calculated Property
Cp,gas	247.84	J/mol×K	919.22	Calculated Property
Cp,gas	255.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016548; 0.0003833]	Pa×s	[400.04; 558.35]	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			-1.15621e+01
Coefficient B			2.06340e+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.			400.04
Temperature range, max.			558.35
η	0.0016548	Pa×s	400.04	Calculated Property
η	0.0013316	Pa×s	417.63	Calculated Property
η	0.0010906	Pa×s	435.22	Calculated Property
η	0.0009071	Pa×s	452.81	Calculated Property
η	0.0007650	Pa×s	470.40	Calculated Property
η	0.0006531	Pa×s	487.99	Calculated Property
η	0.0005638	Pa×s	505.58	Calculated Property
η	0.0004915	Pa×s	523.17	Calculated Property
η	0.0004323	Pa×s	540.76	Calculated Property
η	0.0003833	Pa×s	558.35	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 3-bromo-2-(bromomethyl)-.

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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