Chemical Properties of Diethylmalonic acid, 2,4-dichloronaphth-1-yl hexyl ester

InChI

InChI=1S/C23H28Cl2O4/c1-4-7-8-11-14-28-21(26)23(5-2,6-3)22(27)29-20-17-13-10-9-12-16(17)18(24)15-19(20)25/h9-10,12-13,15H,4-8,11,14H2,1-3H3

InChI Key

KQBAYSSCGMGPQJ-UHFFFAOYSA-N

Formula

C23H28Cl2O4

SMILES

CCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)cc(Cl)c2ccccc12

Molecular Weight¹

439.37

• 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°	54.94	kJ/mol	Joback Calculated Property
log10WS	-6.83		Relay (1.0) Calculated Property
logPoct/wat	6.982		Crippen Calculated Property
McVol	331.070	ml/mol	McGowan Calculated Property
Pc	1156.93	kPa	Joback Calculated Property
Inp	[2993.00; 2993.00]
Inp	2993.00		NIST
Inp	2993.00		NIST
Tboil	680.63	K	Relay (1.0) Calculated Property
Tfus	348.08	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	[460.82; 1021.72]	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			1.16570e+01
Coefficient B			1.95756e+00
Coefficient C			-1.21760e-03
Coefficient D			2.70100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	460.82	J/mol×K	273.00	Calculated Property
Cp,gas	563.76	J/mol×K	353.78	Calculated Property
Cp,gas	654.56	J/mol×K	434.56	Calculated Property
Cp,gas	734.06	J/mol×K	515.33	Calculated Property
Cp,gas	803.12	J/mol×K	596.11	Calculated Property
Cp,gas	862.60	J/mol×K	676.89	Calculated Property
Cp,gas	913.34	J/mol×K	757.67	Calculated Property
Cp,gas	956.20	J/mol×K	838.44	Calculated Property
Cp,gas	992.05	J/mol×K	919.22	Calculated Property
Cp,gas	1021.72	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003045; 0.0000555]	Pa×s	[592.57; 840.41]	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			-1.38696e+01
Coefficient B			3.42082e+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.			592.57
Temperature range, max.			840.41
η	0.0003045	Pa×s	592.57	Calculated Property
η	0.0002357	Pa×s	620.11	Calculated Property
η	0.0001864	Pa×s	647.65	Calculated Property
η	0.0001503	Pa×s	675.18	Calculated Property
η	0.0001232	Pa×s	702.72	Calculated Property
η	0.0001025	Pa×s	730.26	Calculated Property
η	0.0000865	Pa×s	757.80	Calculated Property
η	0.0000738	Pa×s	785.34	Calculated Property
η	0.0000637	Pa×s	812.87	Calculated Property
η	0.0000555	Pa×s	840.41	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2,4-dichloronaphth-1-yl hexyl ester.

Sources

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

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