Chemical Properties of Diethylmalonic acid, ethyl 2,3,5-trichlorophenyl ester

InChI

InChI=1S/C15H17Cl3O4/c1-4-15(5-2,13(19)21-6-3)14(20)22-11-8-9(16)7-10(17)12(11)18/h7-8H,4-6H2,1-3H3

InChI Key

PFQXCRLVWOYVTJ-UHFFFAOYSA-N

Formula

C15H17Cl3O4

SMILES

CCOC(=O)C(CC)(CC)C(=O)Oc1cc(Cl)cc(Cl)c1Cl

Molecular Weight¹

367.65

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	41.39	kJ/mol	Joback Calculated Property
logPoct/wat	4.922		Crippen Calculated Property
McVol	250.050	ml/mol	McGowan Calculated Property
Inp	[2160.00; 2160.00]
Inp	2160.00		NIST
Inp	2160.00		NIST
Tboil	608.89	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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	[345.51; 708.04]	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			6.32630e+01
Coefficient B			1.20806e+00
Coefficient C			-6.66080e-04
Coefficient D			1.02800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	345.51	J/mol×K	273.00	Calculated Property
Cp,gas	411.83	J/mol×K	353.78	Calculated Property
Cp,gas	470.89	J/mol×K	434.56	Calculated Property
Cp,gas	523.00	J/mol×K	515.33	Calculated Property
Cp,gas	568.49	J/mol×K	596.11	Calculated Property
Cp,gas	607.68	J/mol×K	676.89	Calculated Property
Cp,gas	640.91	J/mol×K	757.67	Calculated Property
Cp,gas	668.50	J/mol×K	838.44	Calculated Property
Cp,gas	690.77	J/mol×K	919.22	Calculated Property
Cp,gas	708.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005033; 0.0000731]	Pa×s	[499.63; 721.30]	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			-1.38719e+01
Coefficient B			3.13642e+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.			499.63
Temperature range, max.			721.30
η	0.0005033	Pa×s	499.63	Calculated Property
η	0.0003747	Pa×s	524.26	Calculated Property
η	0.0002865	Pa×s	548.89	Calculated Property
η	0.0002242	Pa×s	573.52	Calculated Property
η	0.0001790	Pa×s	598.15	Calculated Property
η	0.0001454	Pa×s	622.78	Calculated Property
η	0.0001201	Pa×s	647.41	Calculated Property
η	0.0001006	Pa×s	672.04	Calculated Property
η	0.0000853	Pa×s	696.67	Calculated Property
η	0.0000731	Pa×s	721.30	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, ethyl 2,3,5-trichlorophenyl 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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