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

InChI

InChI=1S/C25H32Cl2O4/c1-4-7-8-9-10-13-16-30-23(28)25(5-2,6-3)24(29)31-22-19-15-12-11-14-18(19)20(26)17-21(22)27/h11-12,14-15,17H,4-10,13,16H2,1-3H3

InChI Key

HKSMHCMSTVUKHM-UHFFFAOYSA-N

Formula

C25H32Cl2O4

SMILES

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

Molecular Weight¹

467.43

• 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°	60.12	kJ/mol	Joback Calculated Property
log10WS	-7.46		Relay (1.0) Calculated Property
logPoct/wat	7.762		Crippen Calculated Property
McVol	359.250	ml/mol	McGowan Calculated Property
Pc	1019.43	kPa	Joback Calculated Property
Inp	[3174.00; 3174.00]
Inp	3174.00		NIST
Inp	3174.00		NIST
Tboil	695.17	K	Relay (1.0) Calculated Property
Tfus	349.41	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	[503.25; 1124.90]	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			9.83900e+00
Coefficient B			2.14756e+00
Coefficient C			-1.32640e-03
Coefficient D			2.93900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	503.25	J/mol×K	273.00	Calculated Property
Cp,gas	616.60	J/mol×K	353.78	Calculated Property
Cp,gas	716.72	J/mol×K	434.56	Calculated Property
Cp,gas	804.52	J/mol×K	515.33	Calculated Property
Cp,gas	880.95	J/mol×K	596.11	Calculated Property
Cp,gas	946.92	J/mol×K	676.89	Calculated Property
Cp,gas	1003.37	J/mol×K	757.67	Calculated Property
Cp,gas	1051.23	J/mol×K	838.44	Calculated Property
Cp,gas	1091.43	J/mol×K	919.22	Calculated Property
Cp,gas	1124.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002392; 0.0000418]	Pa×s	[615.11; 875.59]	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			-1.42057e+01
Coefficient B			3.60914e+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.			615.11
Temperature range, max.			875.59
η	0.0002392	Pa×s	615.11	Calculated Property
η	0.0001837	Pa×s	644.05	Calculated Property
η	0.0001444	Pa×s	672.99	Calculated Property
η	0.0001158	Pa×s	701.94	Calculated Property
η	0.0000944	Pa×s	730.88	Calculated Property
η	0.0000782	Pa×s	759.82	Calculated Property
η	0.0000657	Pa×s	788.76	Calculated Property
η	0.0000559	Pa×s	817.70	Calculated Property
η	0.0000481	Pa×s	846.64	Calculated Property
η	0.0000418	Pa×s	875.59	Calculated Property

Similar Compounds

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

Sources

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

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