Chemical Properties of S-Ethyl ethanethioate (CAS 625-60-5)

InChI

InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3

InChI Key

APTGPWJUOYMUCE-UHFFFAOYSA-N

Formula

C4H8OS

SMILES

CCSC(C)=O

Molecular Weight¹

104.17

CAS

625-60-5

Other Names

• Acetic acid, thio-, S-ethyl ester
• CH3COSC2H5
• Ethanethioic acid, S-ethyl ester
• Ethyl thioacetate
• Ethyl thiolacetate
• S-Ethyl thioacetate
• S-Ethyl thiolacetate
• ethanethioic acid S-ethyl ester

• ω : Acentric Factor.
• 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_fH°_liquid : Liquid phase 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).
• ρ_c : Critical density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2734		Relay (1.0) Calculated Property
ΔfG°	-113.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-227.80 ± 0.92	kJ/mol	NIST
ΔfH°liquid	-267.80 ± 0.88	kJ/mol	NIST
ΔfusH°	11.85	kJ/mol	Joback Calculated Property
ΔvapH°	[40.00; 40.00]	kJ/mol
ΔvapH°	40.00 ± 0.20	kJ/mol	NIST
ΔvapH°	40.00 ± 0.20	kJ/mol	NIST
ΔvapH°	40.00 ± 0.20	kJ/mol	NIST
IE	[9.20; 9.44]	eV
IE	9.20	eV	NIST
IE	9.40	eV	NIST
IE	9.44	eV	NIST
log10WS	-0.66		Relay (1.0) Calculated Property
logPoct/wat	1.286		Crippen Calculated Property
McVol	85.140	ml/mol	McGowan Calculated Property
Pc	[4075.00; 4080.00]	kPa
Pc	4080.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value
Pc	4075.00 ± 80.00	kPa	NIST
ρc	327.10 ± 10.00	kg/m3	NIST
Inp	[749.00; 767.00]
Inp	754.00		NIST
Inp	754.00		NIST
Inp	756.00		NIST
Inp	Outlier 767.00		NIST
Inp	749.00		NIST
Inp	756.00		NIST
Inp	749.00		NIST
Inp	754.00		NIST
Ip	[1080.00; 1109.00]
Ip	1092.00		NIST
Ip	1080.00		NIST
Ip	1109.00		NIST
Ip	1092.00		NIST
Tboil	[386.90; 389.60]	K
Tboil	389.60	K	NIST
Tboil	386.90 ± 2.00	K	NIST
Tc	[590.55; 590.60]	K
Tc	590.60	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value
Tc	590.55 ± 0.20	K	NIST
Tfus	211.17	K	Relay (1.0) Calculated Property
Vc	0.319	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value
Zc	0.2650000		IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[111.76; 241.30]	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			2.62110e+01
Coefficient B			3.50230e-01
Coefficient C			-1.34900e-04
Coefficient D			-2.40000e-10
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	111.76	J/mol×K	273.00	Calculated Property
Cp,gas	133.22	J/mol×K	353.78	Calculated Property
Cp,gas	152.91	J/mol×K	434.56	Calculated Property
Cp,gas	170.84	J/mol×K	515.33	Calculated Property
Cp,gas	187.00	J/mol×K	596.11	Calculated Property
Cp,gas	201.40	J/mol×K	676.89	Calculated Property
Cp,gas	214.02	J/mol×K	757.67	Calculated Property
Cp,gas	224.88	J/mol×K	838.44	Calculated Property
Cp,gas	233.98	J/mol×K	919.22	Calculated Property
Cp,gas	241.30	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to S-Ethyl ethanethioate.

Sources

• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 ChEDL chemicals 1.5.2, from Ambrose, D.; Tsonopoulos, C.; Nikitin, E. D. Vapor-Liquid Critical Properties of Elements and Compounds. 11. Organic Compounds Containing B + O; Halogens + N, + O, + O + S, + S, + Si; N + O; and O + S, + Si. J. Chem. Eng. Data 2009, 54, 669-689.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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