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

InChI

InChI=1S/C17H21Cl3O4/c1-5-17(6-2,15(21)23-9-10(3)4)16(22)24-13-8-11(18)7-12(19)14(13)20/h7-8,10H,5-6,9H2,1-4H3

InChI Key

PIEUULUGBGCTDL-UHFFFAOYSA-N

Formula

C17H21Cl3O4

SMILES

CCC(CC)(C(=O)OCC(C)C)C(=O)Oc1cc(Cl)cc(Cl)c1Cl

Molecular Weight¹

395.70

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	43.05	kJ/mol	Joback Calculated Property
logPoct/wat	5.558		Crippen Calculated Property
McVol	278.230	ml/mol	McGowan Calculated Property
Inp	[2292.00; 2292.00]
Inp	2292.00		NIST
Inp	2292.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[387.63; 811.76]	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			5.97630e+01
Coefficient B			1.40398e+00
Coefficient C			-7.78080e-04
Coefficient D			1.26100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	387.63	J/mol×K	273.00	Calculated Property
Cp,gas	464.66	J/mol×K	353.78	Calculated Property
Cp,gas	533.29	J/mol×K	434.56	Calculated Property
Cp,gas	593.90	J/mol×K	515.33	Calculated Property
Cp,gas	646.91	J/mol×K	596.11	Calculated Property
Cp,gas	692.71	J/mol×K	676.89	Calculated Property
Cp,gas	731.69	J/mol×K	757.67	Calculated Property
Cp,gas	764.27	J/mol×K	838.44	Calculated Property
Cp,gas	790.82	J/mol×K	919.22	Calculated Property
Cp,gas	811.76	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004527; 0.0000522]	Pa×s	[507.17; 752.30]	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			-1.43303e+01
Coefficient B			3.36256e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			507.17
Temperature range, max.			752.30
η	0.0004527	Pa×s	507.17	Calculated Property
η	0.0003229	Pa×s	534.41	Calculated Property
η	0.0002380	Pa×s	561.64	Calculated Property
η	0.0001804	Pa×s	588.88	Calculated Property
η	0.0001402	Pa×s	616.12	Calculated Property
η	0.0001113	Pa×s	643.35	Calculated Property
η	0.0000900	Pa×s	670.59	Calculated Property
η	0.0000740	Pa×s	697.83	Calculated Property
η	0.0000617	Pa×s	725.07	Calculated Property
η	0.0000522	Pa×s	752.30	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, isobutyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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