Chemical Properties of Propanoic acid, 2,2,3-trichloro-, methyl ester

InChI

InChI=1S/C4H5Cl3O2/c1-9-3(8)4(6,7)2-5/h2H2,1H3

InChI Key

SXUZAHHOLLSZRC-UHFFFAOYSA-N

Formula

C4H5Cl3O2

SMILES

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

Molecular Weight¹

191.44

Other Names

• Propionic acid, 2,2,3-trichloro-, methyl ester
• Methyl 2,2,3-trichloropropanoate

• 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).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ΔfH°gas	-470.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.66	kJ/mol	Joback Calculated Property
ΔvapH°	56.06	kJ/mol	Relay (1.0) Calculated Property
IE	10.90	eV	Relay (1.0) Calculated Property
logPoct/wat	1.572		Crippen Calculated Property
McVol	111.380	ml/mol	McGowan Calculated Property
Inp	[1028.00; 1031.00]
Inp	1031.00		NIST
Inp	1031.00		NIST
Inp	1030.00		NIST
Inp	1031.00		NIST
Inp	1028.00		NIST
Tboil	456.58	K	Relay (1.0) Calculated Property
Tfus	252.96	K	Relay (1.0) Calculated Property

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	[145.43; 260.08]	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			3.88610e+01
Coefficient B			4.75220e-01
Coefficient C			-3.32200e-04
Coefficient D			7.82000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	145.43	J/mol×K	273.00	Calculated Property
Cp,gas	168.87	J/mol×K	353.78	Calculated Property
Cp,gas	189.06	J/mol×K	434.56	Calculated Property
Cp,gas	206.24	J/mol×K	515.33	Calculated Property
Cp,gas	220.66	J/mol×K	596.11	Calculated Property
Cp,gas	232.58	J/mol×K	676.89	Calculated Property
Cp,gas	242.23	J/mol×K	757.67	Calculated Property
Cp,gas	249.87	J/mol×K	838.44	Calculated Property
Cp,gas	255.73	J/mol×K	919.22	Calculated Property
Cp,gas	260.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0056990; 0.0003167]	Pa×s	[269.35; 468.51]	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			-1.19664e+01
Coefficient B			1.83130e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			269.35
Temperature range, max.			468.51
η	0.0056990	Pa×s	269.35	Calculated Property
η	0.0034012	Pa×s	291.48	Calculated Property
η	0.0021832	Pa×s	313.61	Calculated Property
η	0.0014857	Pa×s	335.74	Calculated Property
η	0.0010604	Pa×s	357.87	Calculated Property
η	0.0007871	Pa×s	380.00	Calculated Property
η	0.0006037	Pa×s	402.12	Calculated Property
η	0.0004761	Pa×s	424.25	Calculated Property
η	0.0003844	Pa×s	446.38	Calculated Property
η	0.0003167	Pa×s	468.51	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2,2,3-trichloro-, 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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