Chemical Properties of Octanethioic acid, S-hexyl ester (CAS 55590-85-7)

InChI

InChI=1S/C14H28OS/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3

InChI Key

ARKGQSZBBOGCSX-UHFFFAOYSA-N

Formula

C14H28OS

SMILES

CCCCCCCC(=O)SCCCCCC

Molecular Weight¹

244.44

CAS

55590-85-7

Other Names

• Octanethioic acid, hexyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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 Volume, Standard Gibbs free energy of formation 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	[323.90; 757.21]	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			1.71210e+01
Coefficient B			1.30023e+00
Coefficient C			-6.78900e-04
Coefficient D			1.18760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	323.90	J/mol×K	273.00	Calculated Property
Cp,gas	397.40	J/mol×K	353.78	Calculated Property
Cp,gas	463.69	J/mol×K	434.56	Calculated Property
Cp,gas	523.13	J/mol×K	515.33	Calculated Property
Cp,gas	576.11	J/mol×K	596.11	Calculated Property
Cp,gas	623.01	J/mol×K	676.89	Calculated Property
Cp,gas	664.19	J/mol×K	757.67	Calculated Property
Cp,gas	700.03	J/mol×K	838.44	Calculated Property
Cp,gas	730.91	J/mol×K	919.22	Calculated Property
Cp,gas	757.21	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Octanethioic acid, S-hexyl ester.

Sources

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

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