Chemical Properties of Ethanethioic acid, S-butyl ester (CAS 928-47-2)

InChI

InChI=1S/C6H12OS/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

InChI Key

XBHDWERUSGIZNS-UHFFFAOYSA-N

Formula

C6H12OS

SMILES

CCCCSC(C)=O

Molecular Weight¹

132.22

CAS

928-47-2

Other Names

• Acetic acid, thio-, S-butyl ester
• Butyl thioacetate
• Butyl thiolacetate
• CH3C(O)S(CH2)3CH3
• S-Butyl thioacetate
• S-n-Butylthioacetate

• 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.
• 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	0.3640		Relay (1.0) Calculated Property
ΔfH°gas	-269.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.03	kJ/mol	Joback Calculated Property
ΔvapH°	[48.10; 48.10]	kJ/mol
ΔvapH°	48.10 ± 0.20	kJ/mol	NIST
ΔvapH°	48.10 ± 0.20	kJ/mol	NIST
IE	9.40	eV	Relay (1.0) Calculated Property
log10WS	-1.82		Relay (1.0) Calculated Property
logPoct/wat	2.066		Crippen Calculated Property
McVol	113.320	ml/mol	McGowan Calculated Property
Pc	3403.91	kPa	Joback Calculated Property
Inp	[950.00; 951.00]
Inp	950.00		NIST
Inp	950.00		NIST
Inp	951.00		NIST
Inp	951.00		NIST
Tboil	429.33	K	Relay (1.0) Calculated Property
Tc	621.34	K	Relay (1.0) Calculated Property
Tfus	214.50	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	[154.19; 344.48]	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			2.43930e+01
Coefficient B			5.40230e-01
Coefficient C			-2.43700e-04
Coefficient D			2.35600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	154.19	J/mol×K	273.00	Calculated Property
Cp,gas	186.06	J/mol×K	353.78	Calculated Property
Cp,gas	215.07	J/mol×K	434.56	Calculated Property
Cp,gas	241.30	J/mol×K	515.33	Calculated Property
Cp,gas	264.82	J/mol×K	596.11	Calculated Property
Cp,gas	285.72	J/mol×K	676.89	Calculated Property
Cp,gas	304.06	J/mol×K	757.67	Calculated Property
Cp,gas	319.91	J/mol×K	838.44	Calculated Property
Cp,gas	333.36	J/mol×K	919.22	Calculated Property
Cp,gas	344.48	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

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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