Chemical Properties of Ethanethioic acid S-tert-butyl ester (CAS 999-90-6)

InChI

InChI=1S/C6H12OS/c1-5(7)8-6(2,3)4/h1-4H3

InChI Key

PJFHXBBYLAVSLJ-UHFFFAOYSA-N

Formula

C6H12OS

SMILES

CC(=O)SC(C)(C)C

Molecular Weight¹

132.22

CAS

999-90-6

Other Names

• CH3C(O)SC(CH3)3
• S-tert-Butyl thioacetate
• t-Butyl thiolacetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-93.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-246.63	kJ/mol	Joback Calculated Property
ΔfusH°	9.61	kJ/mol	Joback Calculated Property
ΔvapH°	[42.90; 42.90]	kJ/mol
ΔvapH°	42.90 ± 0.20	kJ/mol	NIST
ΔvapH°	42.90 ± 0.20	kJ/mol	NIST
log10WS	-2.10		Crippen Calculated Property
logPoct/wat	2.065		Crippen Calculated Property
McVol	113.320	ml/mol	McGowan Calculated Property
Pc	3480.65	kPa	Joback Calculated Property
Inp	[834.00; 834.00]
Inp	834.00		NIST
Inp	834.00		NIST
Tboil	405.00 ± 4.00	K	NIST
Tc	670.46	K	Joback Calculated Property
Tfus	244.13	K	Joback Calculated Property
Vc	0.420	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[226.34; 288.49]	J/mol×K	[456.10; 670.46]
Cp,gas	226.34	J/mol×K	456.10	Joback Calculated Property
Cp,gas	238.36	J/mol×K	491.83	Joback Calculated Property
Cp,gas	249.68	J/mol×K	527.55	Joback Calculated Property
Cp,gas	260.33	J/mol×K	563.28	Joback Calculated Property
Cp,gas	270.33	J/mol×K	599.01	Joback Calculated Property
Cp,gas	279.71	J/mol×K	634.74	Joback Calculated Property
Cp,gas	288.49	J/mol×K	670.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ethanethioic acid S-tert-butyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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