Chemical Properties of S-Methyl 3-methylbutanethioate (CAS 23747-45-7)

InChI

InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3

InChI Key

MPLWTJZAFOVXKP-UHFFFAOYSA-N

Formula

C6H12OS

SMILES

CSC(=O)CC(C)C

Molecular Weight¹

132.22

CAS

23747-45-7

Other Names

• Butanethioic acid, 3-methyl-, S-methyl ester
• S-methyl thioisovalerate
• Methanethiol isovalerate
• S-methyl thio-3-methylbutyrate
• S-Methyl thio-3-methylbutanoate

• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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

Property	Value	Unit	Source
ω	0.3470		Relay (1.0) Calculated Property
ΔfH°gas	-277.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.50	kJ/mol	Joback Calculated Property
ΔvapH°	44.36	kJ/mol	Relay (1.0) Calculated Property
IE	9.17	eV	Relay (1.0) Calculated Property
log10WS	-1.80		Relay (1.0) Calculated Property
logPoct/wat	1.922		Crippen Calculated Property
McVol	113.320	ml/mol	McGowan Calculated Property
Pc	3435.91	kPa	Joback Calculated Property
Inp	[913.00; 938.00]
Inp	938.00		NIST
Inp	923.00		NIST
Inp	938.00		NIST
Inp	913.00		NIST
Inp	921.00		NIST
I	[1225.00; 1225.00]
I	1225.00		NIST
I	1225.00		NIST
Tboil	404.23	K	Relay (1.0) Calculated Property
Tc	618.96	K	Relay (1.0) Calculated Property
Tfus	221.87	K	Relay (1.0) Calculated Property

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	[153.88; 345.02]	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			2.27110e+01
Coefficient B			5.46150e-01
Coefficient C			-2.46900e-04
Coefficient D			2.30600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	153.88	J/mol×K	273.00	Calculated Property
Cp,gas	186.05	J/mol×K	353.78	Calculated Property
Cp,gas	215.31	J/mol×K	434.56	Calculated Property
Cp,gas	241.75	J/mol×K	515.33	Calculated Property
Cp,gas	265.43	J/mol×K	596.11	Calculated Property
Cp,gas	286.42	J/mol×K	676.89	Calculated Property
Cp,gas	304.81	J/mol×K	757.67	Calculated Property
Cp,gas	320.65	J/mol×K	838.44	Calculated Property
Cp,gas	334.03	J/mol×K	919.22	Calculated Property
Cp,gas	345.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to S-Methyl 3-methylbutanethioate.

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.
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