Chemical Properties of Ethanethioic acid, S-(3-methylbutyl) ester

InChI

InChI=1S/C7H14OS/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3

InChI Key

VARHAHFDYAZIOB-UHFFFAOYSA-N

Formula

C7H14OS

SMILES

CC(=O)SCCC(C)C

Molecular Weight¹

146.26

Other Names

• 1-Butanethiol, 3-methyl-, acetate
• 3-Methylbutyl S-thioacetate
• Acetic acid, thio-, S-isopentyl ester

• 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, Acentric Factor 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	[175.09; 396.61]	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			2.18020e+01
Coefficient B			6.41150e-01
Coefficient C			-3.01300e-04
Coefficient D			3.49600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.09	J/mol×K	273.00	Calculated Property
Cp,gas	212.46	J/mol×K	353.78	Calculated Property
Cp,gas	246.39	J/mol×K	434.56	Calculated Property
Cp,gas	276.98	J/mol×K	515.33	Calculated Property
Cp,gas	304.34	J/mol×K	596.11	Calculated Property
Cp,gas	328.58	J/mol×K	676.89	Calculated Property
Cp,gas	349.82	J/mol×K	757.67	Calculated Property
Cp,gas	368.17	J/mol×K	838.44	Calculated Property
Cp,gas	383.73	J/mol×K	919.22	Calculated Property
Cp,gas	396.61	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethanethioic acid, S-(3-methylbutyl) ester.

Sources

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

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