Chemical Properties of Butanethioic acid, S-butyl ester

InChI

InChI=1S/C8H16OS/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3

InChI Key

TVAOSCZFXGSPMH-UHFFFAOYSA-N

Formula

C8H16OS

SMILES

CCCCSC(=O)CCC

Molecular Weight¹

160.28

Other Names

• Butyric acid, thio-, S-sec-butyl 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_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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4475		Relay (1.0) Calculated Property
ΔfG°	-79.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-314.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.20	kJ/mol	Joback Calculated Property
ΔvapH°	52.73	kJ/mol	Relay (1.0) Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
log10WS	-2.91		Relay (1.0) Calculated Property
logPoct/wat	2.846		Crippen Calculated Property
McVol	141.500	ml/mol	McGowan Calculated Property
Pc	2752.67	kPa	Joback Calculated Property
Inp	[1129.00; 1129.00]
Inp	1129.00		NIST
Inp	1129.00		NIST
Inp	1129.00		NIST
Tboil	462.34	K	Relay (1.0) Calculated Property
Tc	659.65	K	Relay (1.0) Calculated Property
Tfus	225.90	K	Relay (1.0) Calculated Property
Vc	0.517	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.62; 447.67]	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			2.25750e+01
Coefficient B			7.30230e-01
Coefficient C			-3.52500e-04
Coefficient D			4.73600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.62	J/mol×K	273.00	Calculated Property
Cp,gas	238.89	J/mol×K	353.78	Calculated Property
Cp,gas	277.22	J/mol×K	434.56	Calculated Property
Cp,gas	311.76	J/mol×K	515.33	Calculated Property
Cp,gas	342.65	J/mol×K	596.11	Calculated Property
Cp,gas	370.04	J/mol×K	676.89	Calculated Property
Cp,gas	394.09	J/mol×K	757.67	Calculated Property
Cp,gas	414.94	J/mol×K	838.44	Calculated Property
Cp,gas	432.75	J/mol×K	919.22	Calculated Property
Cp,gas	447.67	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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