Chemical Properties of Trichloroacetic acid, but-3-yn-2-yl ester

InChI

InChI=1S/C6H5Cl3O2/c1-3-4(2)11-5(10)6(7,8)9/h1,4H,2H3

InChI Key

KEBRGWUCOLOSMN-UHFFFAOYSA-N

Formula

C6H5Cl3O2

SMILES

C#CC(C)OC(=O)C(Cl)(Cl)Cl

Molecular Weight¹

215.46

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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, Ionization energy, 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	[176.36; 306.12]	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			4.91400e+01
Coefficient B			5.77220e-01
Coefficient C			-4.40130e-04
Coefficient D			1.19890e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.36	J/mol×K	273.00	Calculated Property
Cp,gas	203.57	J/mol×K	353.78	Calculated Property
Cp,gas	226.70	J/mol×K	434.56	Calculated Property
Cp,gas	246.12	J/mol×K	515.33	Calculated Property
Cp,gas	262.22	J/mol×K	596.11	Calculated Property
Cp,gas	275.38	J/mol×K	676.89	Calculated Property
Cp,gas	285.97	J/mol×K	757.67	Calculated Property
Cp,gas	294.37	J/mol×K	838.44	Calculated Property
Cp,gas	300.96	J/mol×K	919.22	Calculated Property
Cp,gas	306.12	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Trichloroacetic acid, but-3-yn-2-yl 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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