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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[194.43; 231.56]	J/mol×K	[458.40; 669.30]
Cp,gas	194.43	J/mol×K	458.40	Joback Calculated Property
Cp,gas	201.89	J/mol×K	493.55	Joback Calculated Property
Cp,gas	208.81	J/mol×K	528.70	Joback Calculated Property
Cp,gas	215.22	J/mol×K	563.85	Joback Calculated Property
Cp,gas	221.13	J/mol×K	599.00	Joback Calculated Property
Cp,gas	226.57	J/mol×K	634.15	Joback Calculated Property
Cp,gas	231.56	J/mol×K	669.30	Joback Calculated Property
η	[0.0003452; 0.0056990]	Pa×s	[269.35; 458.40]
η	0.0056990	Pa×s	269.35	Joback Calculated Property
η	0.0027962	Pa×s	300.86	Joback Calculated Property
η	0.0015702	Pa×s	332.37	Joback Calculated Property
η	0.0009744	Pa×s	363.88	Joback Calculated Property
η	0.0006525	Pa×s	395.38	Joback Calculated Property
η	0.0004636	Pa×s	426.89	Joback Calculated Property
η	0.0003452	Pa×s	458.40	Joback 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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