Chemical Properties of Benzoic acid, 2,3,6-trichloro-, methyl ester (CAS 2694-06-6)

InChI

InChI=1S/C8H5Cl3O2/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3H,1H3

InChI Key

OAWDHDKEHFFNQQ-UHFFFAOYSA-N

Formula

C8H5Cl3O2

SMILES

COC(=O)c1c(Cl)ccc(Cl)c1Cl

Molecular Weight¹

239.48

CAS

2694-06-6

Other Names

• 2,3,6-Trichlorobenzoic acid methyl ester
• Methyl benzoate, 2,3,6-trichloro

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[182.14; 337.33]	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			6.86900e+01
Coefficient B			4.72020e-01
Coefficient C			-2.08080e-04
Coefficient D			4.70000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	182.14	J/mol×K	273.00	Calculated Property
Cp,gas	209.85	J/mol×K	353.78	Calculated Property
Cp,gas	234.90	J/mol×K	434.56	Calculated Property
Cp,gas	257.32	J/mol×K	515.33	Calculated Property
Cp,gas	277.12	J/mol×K	596.11	Calculated Property
Cp,gas	294.31	J/mol×K	676.89	Calculated Property
Cp,gas	308.92	J/mol×K	757.67	Calculated Property
Cp,gas	320.94	J/mol×K	838.44	Calculated Property
Cp,gas	330.41	J/mol×K	919.22	Calculated Property
Cp,gas	337.33	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012383; 0.0002196]	Pa×s	[375.99; 580.30]	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			-1.16065e+01
Coefficient B			1.84704e+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.			375.99
Temperature range, max.			580.30
η	0.0012383	Pa×s	375.99	Calculated Property
η	0.0009361	Pa×s	398.69	Calculated Property
η	0.0007294	Pa×s	421.39	Calculated Property
η	0.0005830	Pa×s	444.09	Calculated Property
η	0.0004762	Pa×s	466.79	Calculated Property
η	0.0003964	Pa×s	489.50	Calculated Property
η	0.0003353	Pa×s	512.20	Calculated Property
η	0.0002877	Pa×s	534.90	Calculated Property
η	0.0002500	Pa×s	557.60	Calculated Property
η	0.0002196	Pa×s	580.30	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2,3,6-trichloro-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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