Chemical Properties of Diethylmalonic acid, 2-methylthiophenyl tridecyl ester

InChI

InChI=1S/C27H44O4S/c1-5-8-9-10-11-12-13-14-15-16-19-22-30-25(28)27(6-2,7-3)26(29)31-23-20-17-18-21-24(23)32-4/h17-18,20-21H,5-16,19,22H2,1-4H3

InChI Key

CSEQVDFPTDFLOA-UHFFFAOYSA-N

Formula

C27H44O4S

SMILES

CCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1SC

Molecular Weight¹

464.70

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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

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	[575.27; 1334.99]	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			4.68400e+00
Coefficient B			2.44107e+00
Coefficient C			-1.35156e-03
Coefficient D			2.40800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	575.27	J/mol×K	273.00	Calculated Property
Cp,gas	709.78	J/mol×K	353.78	Calculated Property
Cp,gas	830.00	J/mol×K	434.56	Calculated Property
Cp,gas	936.67	J/mol×K	515.33	Calculated Property
Cp,gas	1030.57	J/mol×K	596.11	Calculated Property
Cp,gas	1112.44	J/mol×K	676.89	Calculated Property
Cp,gas	1183.06	J/mol×K	757.67	Calculated Property
Cp,gas	1243.19	J/mol×K	838.44	Calculated Property
Cp,gas	1293.58	J/mol×K	919.22	Calculated Property
Cp,gas	1334.99	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-methylthiophenyl tridecyl ester.

Sources

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

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