Chemical Properties of Diethylmalonic acid, 3-chlorobenzyl heptadecyl ester

InChI

InChI=1S/C31H51ClO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35-29(33)31(5-2,6-3)30(34)36-26-27-22-21-23-28(32)25-27/h21-23,25H,4-20,24,26H2,1-3H3

InChI Key

NALWDKUHUACNEA-UHFFFAOYSA-N

Formula

C31H51ClO4

SMILES

CCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1cccc(Cl)c1

Molecular Weight¹

523.19

• 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°	75.22	kJ/mol	Joback Calculated Property
log10WS	-8.67		Relay (1.0) Calculated Property
logPoct/wat	9.604		Crippen Calculated Property
McVol	451.010	ml/mol	McGowan Calculated Property
Pc	662.21	kPa	Joback Calculated Property
Inp	[3532.00; 3532.00]
Inp	3532.00		NIST
Inp	3532.00		NIST
Tboil	709.36	K	Relay (1.0) Calculated Property
Tfus	295.90	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	[653.02; 1523.04]	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			-5.66100e+00
Coefficient B			2.83346e+00
Coefficient C			-1.62976e-03
Coefficient D			3.25000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	653.02	J/mol×K	273.00	Calculated Property
Cp,gas	807.17	J/mol×K	353.78	Calculated Property
Cp,gas	944.54	J/mol×K	434.56	Calculated Property
Cp,gas	1066.18	J/mol×K	515.33	Calculated Property
Cp,gas	1173.11	J/mol×K	596.11	Calculated Property
Cp,gas	1266.35	J/mol×K	676.89	Calculated Property
Cp,gas	1346.94	J/mol×K	757.67	Calculated Property
Cp,gas	1415.89	J/mol×K	838.44	Calculated Property
Cp,gas	1474.25	J/mol×K	919.22	Calculated Property
Cp,gas	1523.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001358; 0.0000088]	Pa×s	[595.07; 945.30]	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			-1.63030e+01
Coefficient B			4.40286e+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.			595.07
Temperature range, max.			945.30
η	0.0001358	Pa×s	595.07	Calculated Property
η	0.0000862	Pa×s	633.98	Calculated Property
η	0.0000577	Pa×s	672.90	Calculated Property
η	0.0000404	Pa×s	711.81	Calculated Property
η	0.0000293	Pa×s	750.73	Calculated Property
η	0.0000219	Pa×s	789.64	Calculated Property
η	0.0000169	Pa×s	828.56	Calculated Property
η	0.0000133	Pa×s	867.47	Calculated Property
η	0.0000107	Pa×s	906.38	Calculated Property
η	0.0000088	Pa×s	945.30	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 3-chlorobenzyl heptadecyl ester.

Sources

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

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