Chemical Properties of 2-(4-Chloro-o-toloxy)ethyl alpha,alpha-dichloropropionate (CAS 100120-21-6)

InChI

InChI=1S/C12H13Cl3O3/c1-8-7-9(13)3-4-10(8)17-5-6-18-11(16)12(2,14)15/h3-4,7H,5-6H2,1-2H3

InChI Key

YXRNUAFSOKLXCL-UHFFFAOYSA-N

Formula

C12H13Cl3O3

SMILES

Cc1cc(Cl)ccc1OCCOC(=O)C(C)(Cl)Cl

Molecular Weight¹

311.59

CAS

100120-21-6

• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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	[278.39; 566.70]	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			5.17820e+01
Coefficient B			9.74140e-01
Coefficient C			-5.53520e-04
Coefficient D			9.43000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	278.39	J/mol×K	273.00	Calculated Property
Cp,gas	331.31	J/mol×K	353.78	Calculated Property
Cp,gas	378.31	J/mol×K	434.56	Calculated Property
Cp,gas	419.70	J/mol×K	515.33	Calculated Property
Cp,gas	455.76	J/mol×K	596.11	Calculated Property
Cp,gas	486.80	J/mol×K	676.89	Calculated Property
Cp,gas	513.12	J/mol×K	757.67	Calculated Property
Cp,gas	535.01	J/mol×K	838.44	Calculated Property
Cp,gas	552.77	J/mol×K	919.22	Calculated Property
Cp,gas	566.70	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008547; 0.0001134]	Pa×s	[433.20; 648.32]	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			-1.31533e+01
Coefficient B			2.63757e+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.			433.20
Temperature range, max.			648.32
η	0.0008547	Pa×s	433.20	Calculated Property
η	0.0006217	Pa×s	457.10	Calculated Property
η	0.0004667	Pa×s	481.00	Calculated Property
η	0.0003600	Pa×s	504.91	Calculated Property
η	0.0002843	Pa×s	528.81	Calculated Property
η	0.0002291	Pa×s	552.71	Calculated Property
η	0.0001880	Pa×s	576.61	Calculated Property
η	0.0001567	Pa×s	600.52	Calculated Property
η	0.0001325	Pa×s	624.42	Calculated Property
η	0.0001134	Pa×s	648.32	Calculated Property

Similar Compounds

Find more compounds similar to 2-(4-Chloro-o-toloxy)ethyl alpha,alpha-dichloropropionate.

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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