Chemical Properties of METHYL 2,2,3,3-TETRACHLORO-PROPANOATE

InChI

InChI=1S/C4H4Cl4O2/c1-10-3(9)4(7,8)2(5)6/h2H,1H3

InChI Key

UQYYMXYJSOOLLA-UHFFFAOYSA-N

Formula

C4H4Cl4O2

SMILES

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

Molecular Weight¹

225.89

• 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	-476.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.34	kJ/mol	Joback Calculated Property
ΔvapH°	61.12	kJ/mol	Relay (1.0) Calculated Property
IE	11.13	eV	Relay (1.0) Calculated Property
logPoct/wat	2.137		Crippen Calculated Property
McVol	123.620	ml/mol	McGowan Calculated Property
Inp	[1149.00; 1157.00]
Inp	1156.00		NIST
Inp	1157.00		NIST
Inp	1156.00		NIST
Inp	1149.00		NIST
Inp	1156.00		NIST
Tboil	475.15	K	Relay (1.0) Calculated Property
Tfus	260.89	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	[158.52; 268.89]	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			5.00700e+01
Coefficient B			4.87920e-01
Coefficient C			-3.55800e-04
Coefficient D			8.67000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	158.52	J/mol×K	273.00	Calculated Property
Cp,gas	181.99	J/mol×K	353.78	Calculated Property
Cp,gas	202.02	J/mol×K	434.56	Calculated Property
Cp,gas	218.89	J/mol×K	515.33	Calculated Property
Cp,gas	232.86	J/mol×K	596.11	Calculated Property
Cp,gas	244.21	J/mol×K	676.89	Calculated Property
Cp,gas	253.21	J/mol×K	757.67	Calculated Property
Cp,gas	260.14	J/mol×K	838.44	Calculated Property
Cp,gas	265.28	J/mol×K	919.22	Calculated Property
Cp,gas	268.89	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0064020; 0.0002844]	Pa×s	[284.27; 502.10]	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			-1.22290e+01
Coefficient B			2.04044e+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.			284.27
Temperature range, max.			502.10
η	0.0064020	Pa×s	284.27	Calculated Property
η	0.0036452	Pa×s	308.47	Calculated Property
η	0.0022528	Pa×s	332.68	Calculated Property
η	0.0014862	Pa×s	356.88	Calculated Property
η	0.0010336	Pa×s	381.09	Calculated Property
η	0.0007507	Pa×s	405.29	Calculated Property
η	0.0005653	Pa×s	429.49	Calculated Property
η	0.0004387	Pa×s	453.70	Calculated Property
η	0.0003494	Pa×s	477.90	Calculated Property
η	0.0002844	Pa×s	502.10	Calculated Property

Similar Compounds

Find more compounds similar to METHYL 2,2,3,3-TETRACHLORO-PROPANOATE.

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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