Chemical Properties of 2-[Butylthio]ethanal

InChI

InChI=1S/C6H12OS/c1-2-3-5-8-6-4-7/h4H,2-3,5-6H2,1H3

InChI Key

WZLVGITZGOFMOU-UHFFFAOYSA-N

Formula

C6H12OS

SMILES

CCCCSCC=O

Molecular Weight¹

132.23

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

Physical Properties

Property	Value	Unit	Source
ω	0.3950		Relay (1.0) Calculated Property
ΔfG°	-66.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-219.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.71	kJ/mol	Joback Calculated Property
ΔvapH°	53.85	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-1.22		Relay (1.0) Calculated Property
logPoct/wat	1.719		Crippen Calculated Property
McVol	113.320	ml/mol	McGowan Calculated Property
Pc	3448.03	kPa	Joback Calculated Property
Ip	[1564.00; 1564.00]
Ip	1564.00		NIST
Ip	1564.00		NIST
Tboil	468.69	K	Relay (1.0) Calculated Property
Tc	669.97	K	Relay (1.0) Calculated Property
Tfus	226.27	K	Relay (1.0) Calculated Property
Vc	0.403	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[158.18; 346.24]	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			2.84340e+01
Coefficient B			5.42710e-01
Coefficient C			-2.55400e-04
Coefficient D			3.05000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	158.18	J/mol×K	273.00	Calculated Property
Cp,gas	189.82	J/mol×K	353.78	Calculated Property
Cp,gas	218.55	J/mol×K	434.56	Calculated Property
Cp,gas	244.46	J/mol×K	515.33	Calculated Property
Cp,gas	267.65	J/mol×K	596.11	Calculated Property
Cp,gas	288.23	J/mol×K	676.89	Calculated Property
Cp,gas	306.28	J/mol×K	757.67	Calculated Property
Cp,gas	321.90	J/mol×K	838.44	Calculated Property
Cp,gas	335.19	J/mol×K	919.22	Calculated Property
Cp,gas	346.24	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-[Butylthio]ethanal.

Sources

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

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