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

InChI

InChI=1S/C21H29Cl3O4/c1-4-7-8-9-10-11-12-27-19(25)21(5-2,6-3)20(26)28-17-14-15(22)13-16(23)18(17)24/h13-14H,4-12H2,1-3H3

InChI Key

CRACSYLLJSKESK-UHFFFAOYSA-N

Formula

C21H29Cl3O4

SMILES

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

Molecular Weight¹

451.81

• 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°	56.93	kJ/mol	Joback Calculated Property
logPoct/wat	7.262		Crippen Calculated Property
McVol	334.590	ml/mol	McGowan Calculated Property
Inp	[2709.00; 2709.00]
Inp	2709.00		NIST
Inp	2709.00		NIST
Tboil	652.84	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	[472.80; 1017.59]	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			5.78090e+01
Coefficient B			1.77806e+00
Coefficient C			-9.92480e-04
Coefficient D			1.74200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	472.80	J/mol×K	273.00	Calculated Property
Cp,gas	570.34	J/mol×K	353.78	Calculated Property
Cp,gas	657.35	J/mol×K	434.56	Calculated Property
Cp,gas	734.37	J/mol×K	515.33	Calculated Property
Cp,gas	801.95	J/mol×K	596.11	Calculated Property
Cp,gas	860.65	J/mol×K	676.89	Calculated Property
Cp,gas	911.01	J/mol×K	757.67	Calculated Property
Cp,gas	953.59	J/mol×K	838.44	Calculated Property
Cp,gas	988.93	J/mol×K	919.22	Calculated Property
Cp,gas	1017.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002401; 0.0000329]	Pa×s	[567.25; 815.60]	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			-1.48597e+01
Coefficient B			3.70138e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			567.25
Temperature range, max.			815.60
η	0.0002401	Pa×s	567.25	Calculated Property
η	0.0001774	Pa×s	594.84	Calculated Property
η	0.0001346	Pa×s	622.44	Calculated Property
η	0.0001046	Pa×s	650.03	Calculated Property
η	0.0000829	Pa×s	677.63	Calculated Property
η	0.0000670	Pa×s	705.22	Calculated Property
η	0.0000550	Pa×s	732.82	Calculated Property
η	0.0000458	Pa×s	760.41	Calculated Property
η	0.0000386	Pa×s	788.00	Calculated Property
η	0.0000329	Pa×s	815.60	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, octyl 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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