Chemical Properties of Dimethyl 1,3,3,3-tetrachloro-2-oxopropylmalonate

InChI

InChI=1S/C8H8Cl4O5/c1-16-6(14)3(7(15)17-2)4(9)5(13)8(10,11)12/h3-4H,1-2H3

InChI Key

QGVYOOAIJUVSHJ-UHFFFAOYSA-N

Formula

C8H8Cl4O5

SMILES

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

Molecular Weight¹

325.96

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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
ΔfusH°	29.14	kJ/mol	Joback Calculated Property
ΔvapH°	80.15	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	1.495		Crippen Calculated Property
McVol	188.990	ml/mol	McGowan Calculated Property
Inp	[1569.00; 1569.00]
Inp	1569.00		NIST
Inp	1569.00		NIST
Tboil	543.05	K	Relay (1.0) Calculated Property
Tfus	344.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[260.32; 472.92]	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			7.75200e+01
Coefficient B			7.91040e-01
Coefficient C			-4.63300e-04
Coefficient D			6.76600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	260.32	J/mol×K	273.00	Calculated Property
Cp,gas	302.38	J/mol×K	353.78	Calculated Property
Cp,gas	339.33	J/mol×K	434.56	Calculated Property
Cp,gas	371.39	J/mol×K	515.33	Calculated Property
Cp,gas	398.77	J/mol×K	596.11	Calculated Property
Cp,gas	421.68	J/mol×K	676.89	Calculated Property
Cp,gas	440.33	J/mol×K	757.67	Calculated Property
Cp,gas	454.95	J/mol×K	838.44	Calculated Property
Cp,gas	465.74	J/mol×K	919.22	Calculated Property
Cp,gas	472.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022232; 0.0001354]	Pa×s	[406.61; 643.52]	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			-1.37102e+01
Coefficient B			3.09081e+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.			406.61
Temperature range, max.			643.52
η	0.0022232	Pa×s	406.61	Calculated Property
η	0.0014004	Pa×s	432.93	Calculated Property
η	0.0009301	Pa×s	459.26	Calculated Property
η	0.0006458	Pa×s	485.58	Calculated Property
η	0.0004655	Pa×s	511.90	Calculated Property
η	0.0003465	Pa×s	538.22	Calculated Property
η	0.0002651	Pa×s	564.55	Calculated Property
η	0.0002077	Pa×s	590.87	Calculated Property
η	0.0001662	Pa×s	617.19	Calculated Property
η	0.0001354	Pa×s	643.52	Calculated Property

Similar Compounds

Find more compounds similar to Dimethyl 1,3,3,3-tetrachloro-2-oxopropylmalonate.

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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