Chemical Properties of Diethylmalonic acid, 2-methylthiophenyl octyl ester

InChI

InChI=1S/C22H34O4S/c1-5-8-9-10-11-14-17-25-20(23)22(6-2,7-3)21(24)26-18-15-12-13-16-19(18)27-4/h12-13,15-16H,5-11,14,17H2,1-4H3

InChI Key

XQWFOAMWJNTPTN-UHFFFAOYSA-N

Formula

C22H34O4S

SMILES

CCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1SC

Molecular Weight¹

394.57

• 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	[469.20; 1077.04]	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			9.22900e+00
Coefficient B			1.96607e+00
Coefficient C			-1.07956e-03
Coefficient D			1.81300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	469.20	J/mol×K	273.00	Calculated Property
Cp,gas	577.69	J/mol×K	353.78	Calculated Property
Cp,gas	674.61	J/mol×K	434.56	Calculated Property
Cp,gas	760.53	J/mol×K	515.33	Calculated Property
Cp,gas	836.01	J/mol×K	596.11	Calculated Property
Cp,gas	901.64	J/mol×K	676.89	Calculated Property
Cp,gas	957.98	J/mol×K	757.67	Calculated Property
Cp,gas	1005.61	J/mol×K	838.44	Calculated Property
Cp,gas	1045.11	J/mol×K	919.22	Calculated Property
Cp,gas	1077.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

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