Chemical Properties of Methyl trichloropropenoate (CAS 17640-12-9)

InChI

InChI=1S/C4H3Cl3O2/c1-9-4(8)2(5)3(6)7/h1H3

InChI Key

LUAABZPMDXDUBN-UHFFFAOYSA-N

Formula

C4H3Cl3O2

SMILES

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

Molecular Weight¹

189.42

CAS

17640-12-9

Other Names

• 2,3,3-Trichloropropenoic acid, methyl ester
• Acrylic acid, trichloro-, methyl ester
• Methyl 2,3,3-trichloroacrylate
• Methyl 2,3,3-trichloropropenoate
• Methyl trichloroacrylate

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3695		Relay (1.0) Calculated Property
ΔfH°gas	-344.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.66	kJ/mol	Joback Calculated Property
ΔvapH°	53.48	kJ/mol	Relay (1.0) Calculated Property
IE	9.59	eV	Relay (1.0) Calculated Property
log10WS	-2.43		Relay (1.0) Calculated Property
logPoct/wat	2.045		Crippen Calculated Property
McVol	107.080	ml/mol	McGowan Calculated Property
Pc	3690.97	kPa	Joback Calculated Property
Inp	[1022.00; 1028.00]
Inp	1023.00		NIST
Inp	1022.00		NIST
Inp	1028.00		NIST
Inp	1023.00		NIST
Ip	[1484.00; 1500.00]
Ip	1500.00		NIST
Ip	1484.00		NIST
Ip	1500.00		NIST
Tboil	456.49	K	Relay (1.0) Calculated Property
Tc	659.88	K	Relay (1.0) Calculated Property
Tfus	280.44	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[133.19; 227.49]	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			4.97700e+01
Coefficient B			3.69220e-01
Coefficient C			-2.48800e-04
Coefficient D			5.73000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	133.19	J/mol×K	273.00	Calculated Property
Cp,gas	151.79	J/mol×K	353.78	Calculated Property
Cp,gas	167.94	J/mol×K	434.56	Calculated Property
Cp,gas	181.81	J/mol×K	515.33	Calculated Property
Cp,gas	193.59	J/mol×K	596.11	Calculated Property
Cp,gas	203.47	J/mol×K	676.89	Calculated Property
Cp,gas	211.61	J/mol×K	757.67	Calculated Property
Cp,gas	218.21	J/mol×K	838.44	Calculated Property
Cp,gas	223.44	J/mol×K	919.22	Calculated Property
Cp,gas	227.49	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl trichloropropenoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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