Chemical Properties of Propionic acid, 2,3-dichloro-2-chloromethyl-, methyl ester (CAS 116594-64-0)

InChI

InChI=1S/C5H7Cl3O2/c1-10-4(9)5(8,2-6)3-7/h2-3H2,1H3

InChI Key

KLXRARKCCAQPMU-UHFFFAOYSA-N

Formula

C5H7Cl3O2

SMILES

COC(=O)C(Cl)(CCl)CCl

Molecular Weight¹

205.47

CAS

116594-64-0

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[166.64; 311.67]	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			3.79520e+01
Coefficient B			5.70220e-01
Coefficient C			-3.86600e-04
Coefficient D			9.01000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	166.64	J/mol×K	273.00	Calculated Property
Cp,gas	195.29	J/mol×K	353.78	Calculated Property
Cp,gas	220.13	J/mol×K	434.56	Calculated Property
Cp,gas	241.47	J/mol×K	515.33	Calculated Property
Cp,gas	259.57	J/mol×K	596.11	Calculated Property
Cp,gas	274.74	J/mol×K	676.89	Calculated Property
Cp,gas	287.25	J/mol×K	757.67	Calculated Property
Cp,gas	297.38	J/mol×K	838.44	Calculated Property
Cp,gas	305.43	J/mol×K	919.22	Calculated Property
Cp,gas	311.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0053361; 0.0003023]	Pa×s	[280.62; 482.48]	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			-1.20947e+01
Coefficient B			1.92546e+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.			280.62
Temperature range, max.			482.48
η	0.0053361	Pa×s	280.62	Calculated Property
η	0.0032113	Pa×s	303.05	Calculated Property
η	0.0020727	Pa×s	325.48	Calculated Property
η	0.0014155	Pa×s	347.91	Calculated Property
η	0.0010124	Pa×s	370.33	Calculated Property
η	0.0007523	Pa×s	392.76	Calculated Property
η	0.0005773	Pa×s	415.19	Calculated Property
η	0.0004552	Pa×s	437.62	Calculated Property
η	0.0003673	Pa×s	460.05	Calculated Property
η	0.0003023	Pa×s	482.48	Calculated Property

Similar Compounds

Find more compounds similar to Propionic acid, 2,3-dichloro-2-chloromethyl-, methyl ester.

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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