Chemical Properties of 3-Bromo-2,4,6-trichloroanisole

InChI

InChI=1S/C7H4BrCl3O/c1-12-7-4(10)2-3(9)5(8)6(7)11/h2H,1H3

InChI Key

OIHHRLYOSUNYTC-UHFFFAOYSA-N

Formula

C7H4BrCl3O

SMILES

COc1c(Cl)cc(Cl)c(Br)c1Cl

Molecular Weight¹

290.37

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	25.43	kJ/mol	Joback Calculated Property
log10WS	-5.31		Relay (1.0) Calculated Property
logPoct/wat	4.418		Crippen Calculated Property
McVol	145.820	ml/mol	McGowan Calculated Property
Inp	[1627.00; 1627.00]
Inp	1627.00		NIST
Inp	1627.00		NIST
Tfus	337.94	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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 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	[176.53; 302.16]	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			9.21800e+01
Coefficient B			3.47320e-01
Coefficient C			-1.41640e-04
Coefficient D			4.30000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.53	J/mol×K	273.00	Calculated Property
Cp,gas	197.52	J/mol×K	353.78	Calculated Property
Cp,gas	216.72	J/mol×K	434.56	Calculated Property
Cp,gas	234.14	J/mol×K	515.33	Calculated Property
Cp,gas	249.80	J/mol×K	596.11	Calculated Property
Cp,gas	263.71	J/mol×K	676.89	Calculated Property
Cp,gas	275.89	J/mol×K	757.67	Calculated Property
Cp,gas	286.35	J/mol×K	838.44	Calculated Property
Cp,gas	295.10	J/mol×K	919.22	Calculated Property
Cp,gas	302.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007963; 0.0002277]	Pa×s	[416.94; 598.84]	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			-1.12578e+01
Coefficient B			1.71877e+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.			416.94
Temperature range, max.			598.84
η	0.0007963	Pa×s	416.94	Calculated Property
η	0.0006581	Pa×s	437.15	Calculated Property
η	0.0005532	Pa×s	457.36	Calculated Property
η	0.0004718	Pa×s	477.57	Calculated Property
η	0.0004077	Pa×s	497.78	Calculated Property
η	0.0003563	Pa×s	517.99	Calculated Property
η	0.0003146	Pa×s	538.20	Calculated Property
η	0.0002802	Pa×s	558.41	Calculated Property
η	0.0002517	Pa×s	578.63	Calculated Property
η	0.0002277	Pa×s	598.84	Calculated Property

Similar Compounds

Find more compounds similar to 3-Bromo-2,4,6-trichloroanisole.

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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