Chemical Properties of Butanal, 2,3-bis-(methylthio)

InChI

InChI=1S/C6H12OS2/c1-5(8-2)6(4-7)9-3/h4-6H,1-3H3/t5-,6+/m0/s1

InChI Key

MFXACQQJJCSIDY-NTSWFWBYSA-N

Formula

C6H12OS2

SMILES

CSC(C)C(C=O)SC

Molecular Weight¹

164.29

• 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).
• 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
ΔfG°	-38.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-179.57	kJ/mol	Joback Calculated Property
ΔfusH°	14.80	kJ/mol	Joback Calculated Property
ΔvapH°	48.53	kJ/mol	Joback Calculated Property
log10WS	-1.61		Crippen Calculated Property
logPoct/wat	1.668		Crippen Calculated Property
McVol	129.670	ml/mol	McGowan Calculated Property
Pc	3585.64	kPa	Joback Calculated Property
Inp	[1305.00; 1305.00]
Inp	1305.00		NIST
Inp	1305.00		NIST
Tboil	522.02	K	Joback Calculated Property
Tc	748.63	K	Joback Calculated Property
Tfus	238.18	K	Joback Calculated Property
Vc	0.484	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[271.11; 332.23]	J/mol×K	[522.02; 748.63]
Cp,gas	271.11	J/mol×K	522.02	Joback Calculated Property
Cp,gas	282.85	J/mol×K	559.79	Joback Calculated Property
Cp,gas	293.97	J/mol×K	597.56	Joback Calculated Property
Cp,gas	304.47	J/mol×K	635.33	Joback Calculated Property
Cp,gas	314.34	J/mol×K	673.10	Joback Calculated Property
Cp,gas	323.59	J/mol×K	710.86	Joback Calculated Property
Cp,gas	332.23	J/mol×K	748.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanal, 2,3-bis-(methylthio).

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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