Chemical Properties of Diethylmalonic acid, 2-methylthiophenyl pentyl ester

InChI

InChI=1S/C19H28O4S/c1-5-8-11-14-22-17(20)19(6-2,7-3)18(21)23-15-12-9-10-13-16(15)24-4/h9-10,12-13H,5-8,11,14H2,1-4H3

InChI Key

XOIVTZFXAROWIQ-UHFFFAOYSA-N

Formula

C19H28O4S

SMILES

CCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1SC

Molecular Weight¹

352.50

• 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	[405.56; 922.27]	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			1.19560e+01
Coefficient B			1.68107e+00
Coefficient C			-9.16360e-04
Coefficient D			1.45600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	405.56	J/mol×K	273.00	Calculated Property
Cp,gas	498.44	J/mol×K	353.78	Calculated Property
Cp,gas	581.38	J/mol×K	434.56	Calculated Property
Cp,gas	654.84	J/mol×K	515.33	Calculated Property
Cp,gas	719.28	J/mol×K	596.11	Calculated Property
Cp,gas	775.15	J/mol×K	676.89	Calculated Property
Cp,gas	822.93	J/mol×K	757.67	Calculated Property
Cp,gas	863.07	J/mol×K	838.44	Calculated Property
Cp,gas	896.03	J/mol×K	919.22	Calculated Property
Cp,gas	922.27	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.