Chemical Properties of Methyl thiolacetate (CAS 1534-08-3)

InChI

InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3

InChI Key

OATSQCXMYKYFQO-UHFFFAOYSA-N

Formula

C3H6OS

SMILES

CSC(C)=O

Molecular Weight¹

90.14

CAS

1534-08-3

Other Names

• Ethanethioic acid, S-methyl ester
• Acetic acid, thio-, S-methyl ester
• S-Methyl thioacetate
• CH3C(O)SCH3
• Methylthioacetate
• Ethanethioic acid, methyl ester
• Methyl ethanethioate
• S-methyl ethanethioate

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	829.00	kJ/mol	NIST
BasG	798.00	kJ/mol	NIST
ΔfG°	-121.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-175.96	kJ/mol	Joback Calculated Property
ΔfusH°	9.25	kJ/mol	Joback Calculated Property
ΔvapH°	35.84	kJ/mol	Joback Calculated Property
IE	[9.50; 9.65]	eV
IE	9.50	eV	NIST
IE	9.65	eV	NIST
log10WS	-0.74		Crippen Calculated Property
logPoct/wat	0.896		Crippen Calculated Property
McVol	71.050	ml/mol	McGowan Calculated Property
Pc	4917.69	kPa	Joback Calculated Property
Inp	[671.00; 702.00]
Inp	689.00		NIST
Inp	689.00		NIST
Inp	699.00		NIST
Inp	701.00		NIST
Inp	702.00		NIST
Inp	671.00		NIST
Inp	671.00		NIST
Inp	675.00		NIST
Inp	688.00		NIST
Inp	702.00		NIST
Inp	675.00		NIST
Inp	683.00		NIST
I	[1041.00; 1090.00]
I	1052.00		NIST
I	1041.00		NIST
I	1057.00		NIST
I	Outlier 1090.00		NIST
I	1047.00		NIST
I	1056.00		NIST
I	1046.00		NIST
I	1060.00		NIST
I	1050.00		NIST
I	1054.00		NIST
I	1056.00		NIST
I	1044.00		NIST
I	1052.00		NIST
I	1056.00		NIST
Tboil	371.30 ± 2.00	K	NIST
Tc	598.06	K	Joback Calculated Property
Tfus	207.90	K	Joback Calculated Property
Vc	0.264	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[113.82; 148.37]	J/mol×K	[390.69; 598.06]
Cp,gas	113.82	J/mol×K	390.69	Joback Calculated Property
Cp,gas	120.17	J/mol×K	425.25	Joback Calculated Property
Cp,gas	126.28	J/mol×K	459.81	Joback Calculated Property
Cp,gas	132.16	J/mol×K	494.37	Joback Calculated Property
Cp,gas	137.80	J/mol×K	528.93	Joback Calculated Property
Cp,gas	143.21	J/mol×K	563.49	Joback Calculated Property
Cp,gas	148.37	J/mol×K	598.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to Methyl thiolacetate.

Sources

• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.