Chemical Properties of ETHANETHIOIC ACID, S-(1,1-DIMETHYLETHYL) ESTER

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

132.23

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_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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-290.45	kJ/mol	Relay (1.0) 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
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-1.53		Relay (1.0) Calculated Property
logPoct/wat	2.065		Crippen Calculated Property
McVol	113.320	ml/mol	McGowan Calculated Property
Inp	[834.00; 834.00]
Inp	834.00		NIST
Inp	834.00		NIST
Tboil	405.00 ± 4.00	K	NIST
Tc	591.37	K	Relay (1.0) Calculated Property
Tfus	255.15	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, 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.

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-(1,1-DIMETHYLETHYL) ESTER.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.