Chemical Properties of 2,3,4,5,6-Pentabromobenzyl alcohol, 2-methylbutyl ether

InChI

InChI=1S/C12H13Br5O/c1-3-6(2)4-18-5-7-8(13)10(15)12(17)11(16)9(7)14/h6H,3-5H2,1-2H3

InChI Key

SMQMBZTYGZGJEI-UHFFFAOYSA-N

Formula

C12H13Br5O

SMILES

CCC(C)COCc1c(Br)c(Br)c(Br)c(Br)c1Br

Molecular Weight¹

572.76

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Ionization energy, 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	[300.57; 569.08]	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			9.43430e+01
Coefficient B			9.01140e-01
Coefficient C			-5.74200e-04
Coefficient D			1.47800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	300.57	J/mol×K	273.00	Calculated Property
Cp,gas	347.82	J/mol×K	353.78	Calculated Property
Cp,gas	389.64	J/mol×K	434.56	Calculated Property
Cp,gas	426.47	J/mol×K	515.33	Calculated Property
Cp,gas	458.79	J/mol×K	596.11	Calculated Property
Cp,gas	487.07	J/mol×K	676.89	Calculated Property
Cp,gas	511.77	J/mol×K	757.67	Calculated Property
Cp,gas	533.36	J/mol×K	838.44	Calculated Property
Cp,gas	552.31	J/mol×K	919.22	Calculated Property
Cp,gas	569.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002517; 0.0000926]	Pa×s	[620.25; 796.77]	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			-1.28035e+01
Coefficient B			2.80129e+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.			620.25
Temperature range, max.			796.77
η	0.0002517	Pa×s	620.25	Calculated Property
η	0.0002192	Pa×s	639.86	Calculated Property
η	0.0001924	Pa×s	659.48	Calculated Property
η	0.0001702	Pa×s	679.09	Calculated Property
η	0.0001516	Pa×s	698.70	Calculated Property
η	0.0001359	Pa×s	718.32	Calculated Property
η	0.0001225	Pa×s	737.93	Calculated Property
η	0.0001110	Pa×s	757.54	Calculated Property
η	0.0001011	Pa×s	777.16	Calculated Property
η	0.0000926	Pa×s	796.77	Calculated Property

Similar Compounds

Find more compounds similar to 2,3,4,5,6-Pentabromobenzyl alcohol, 2-methylbutyl ether.

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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