Chemical Properties of Diethylmalonic acid, 2,3-dichlorophenyl octyl ester

InChI

InChI=1S/C21H30Cl2O4/c1-4-7-8-9-10-11-15-26-19(24)21(5-2,6-3)20(25)27-17-14-12-13-16(22)18(17)23/h12-14H,4-11,15H2,1-3H3

InChI Key

SPCNDDUQNXXDNZ-UHFFFAOYSA-N

Formula

C21H30Cl2O4

SMILES

CCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(Cl)c1Cl

Molecular Weight¹

417.37

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• 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°	53.13	kJ/mol	Joback Calculated Property
log10WS	-6.65		Relay (1.0) Calculated Property
logPoct/wat	6.609		Crippen Calculated Property
McVol	322.350	ml/mol	McGowan Calculated Property
Pc	1127.59	kPa	Joback Calculated Property
Inp	[2618.00; 2618.00]
Inp	2618.00		NIST
Inp	2618.00		NIST
Tboil	644.79	K	Relay (1.0) Calculated Property
Tfus	308.97	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[456.84; 1012.36]	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			3.06190e+01
Coefficient B			1.83076e+00
Coefficient C			-1.03912e-03
Coefficient D			1.90100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	456.84	J/mol×K	273.00	Calculated Property
Cp,gas	556.66	J/mol×K	353.78	Calculated Property
Cp,gas	645.56	J/mol×K	434.56	Calculated Property
Cp,gas	724.13	J/mol×K	515.33	Calculated Property
Cp,gas	792.97	J/mol×K	596.11	Calculated Property
Cp,gas	852.69	J/mol×K	676.89	Calculated Property
Cp,gas	903.89	J/mol×K	757.67	Calculated Property
Cp,gas	947.17	J/mol×K	838.44	Calculated Property
Cp,gas	983.12	J/mol×K	919.22	Calculated Property
Cp,gas	1012.36	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003652; 0.0000389]	Pa×s	[524.81; 781.33]	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			-1.47390e+01
Coefficient B			3.58132e+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.			524.81
Temperature range, max.			781.33
η	0.0003652	Pa×s	524.81	Calculated Property
η	0.0002570	Pa×s	553.31	Calculated Property
η	0.0001872	Pa×s	581.81	Calculated Property
η	0.0001404	Pa×s	610.32	Calculated Property
η	0.0001081	Pa×s	638.82	Calculated Property
η	0.0000850	Pa×s	667.32	Calculated Property
η	0.0000683	Pa×s	695.82	Calculated Property
η	0.0000557	Pa×s	724.32	Calculated Property
η	0.0000462	Pa×s	752.82	Calculated Property
η	0.0000389	Pa×s	781.33	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2,3-dichlorophenyl octyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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