Chemical Properties of Benzene, 1,3,5-trichloro-2-methoxy- (CAS 87-40-1)

InChI

InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3

InChI Key

WCVOGSZTONGSQY-UHFFFAOYSA-N

Formula

C7H5Cl3O

SMILES

COc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

211.47

CAS

87-40-1

Other Names

• 1,3,5-trichloro-2-methoxybenzene
• 2,4,6-trichloroanisole
• Anisole, 2,4,6-trichloro-
• Methyl 2,4,6-trichlorophenyl ether
• Tyrene

• 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).
• Δ_vapH° : Enthalpy of vaporization 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-130.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.54	kJ/mol	Joback Calculated Property
ΔvapH°	64.40	kJ/mol	Relay (1.0) Calculated Property
IE	8.55	eV	Relay (1.0) Calculated Property
log10WS	-4.20		Aq. Solubility Prediction
logPoct/wat	3.655		Crippen Calculated Property
McVol	128.320	ml/mol	McGowan Calculated Property
Inp	[1291.00; 1350.80]
Inp	1319.00		NIST
Inp	1333.00		NIST
Inp	1350.00		NIST
Inp	1339.00		NIST
Inp	1327.00		NIST
Inp	1305.00		NIST
Inp	1319.00		NIST
Inp	1350.80		NIST
Inp	1331.00		NIST
Inp	1298.00		NIST
Inp	1291.00		NIST
Inp	1345.00		NIST
Inp	1330.00		NIST
Inp	1322.00		NIST
Inp	1302.00		NIST
Inp	1302.00		NIST
Inp	1327.00		NIST
Inp	1350.80		NIST
Inp	1319.00		NIST
Inp	1298.00		NIST
Ip	[1768.00; 1842.00]
Ip	1813.00		NIST
Ip	1837.00		NIST
Ip	1842.00		NIST
Ip	1805.00		NIST
Ip	1775.00		NIST
Ip	1794.00		NIST
Ip	1817.00		NIST
Ip	1806.00		NIST
Ip	1832.00		NIST
Ip	1812.00		NIST
Ip	1768.00		NIST
Ip	1768.00		NIST
Ip	1813.00		NIST
Ip	1806.00		NIST
Tboil	498.80	K	Relay (1.0) Calculated Property
Tfus	[332.47; 334.40]	K
Tfus	332.47	K	Thermodynamic Properties of Moldy-Musty Contaminants of Wine
Tfus	334.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	334.40	K	Aq. Solubility Prediction

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[405.20; 513.20]	K	[3.70; 98.40]
Tboilr	405.20	K	3.70	NIST
Tboilr	513.20	K	98.40	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[159.99; 296.13]	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			6.96900e+01
Coefficient B			3.68620e-01
Coefficient C			-1.37280e-04
Coefficient D			-4.90000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	159.99	J/mol×K	273.00	Calculated Property
Cp,gas	182.70	J/mol×K	353.78	Calculated Property
Cp,gas	203.55	J/mol×K	434.56	Calculated Property
Cp,gas	222.52	J/mol×K	515.33	Calculated Property
Cp,gas	239.61	J/mol×K	596.11	Calculated Property
Cp,gas	254.79	J/mol×K	676.89	Calculated Property
Cp,gas	268.04	J/mol×K	757.67	Calculated Property
Cp,gas	279.36	J/mol×K	838.44	Calculated Property
Cp,gas	288.73	J/mol×K	919.22	Calculated Property
Cp,gas	296.13	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012299; 0.0002264]	Pa×s	[333.76; 538.60]	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			-1.11509e+01
Coefficient B			1.48525e+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.			333.76
Temperature range, max.			538.60
η	0.0012299	Pa×s	333.76	Calculated Property
η	0.0009258	Pa×s	356.52	Calculated Property
η	0.0007210	Pa×s	379.28	Calculated Property
η	0.0005776	Pa×s	402.04	Calculated Property
η	0.0004739	Pa×s	424.80	Calculated Property
η	0.0003967	Pa×s	447.56	Calculated Property
η	0.0003379	Pa×s	470.32	Calculated Property
η	0.0002920	Pa×s	493.08	Calculated Property
η	0.0002557	Pa×s	515.84	Calculated Property
η	0.0002264	Pa×s	538.60	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1,3,5-trichloro-2-methoxy-.

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
• Thermodynamic Properties of Moldy-Musty Contaminants of Wine
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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