Chemical Properties of Thiolan-4-on-3-thiol, 2-methyl

InChI

InChI=1S/C5H8OS2/c1-3-5(7)4(6)2-8-3/h3,5,7H,2H2,1H3

InChI Key

XXRXAVULMYKULG-UHFFFAOYSA-N

Formula

C5H8OS2

SMILES

CC1SCC(=O)C1S

Molecular Weight¹

148.25

Other Names

• Thiolan-4-one, 2-methyl-3-mercapto
• 2-Methylthiolan-4-one-3-thiol

• 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	0.3218		Relay (1.0) Calculated Property
ΔfG°	-33.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-174.75	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.92	kJ/mol	Joback Calculated Property
ΔvapH°	60.29	kJ/mol	Relay (1.0) Calculated Property
IE	8.99	eV	Relay (1.0) Calculated Property
log10WS	-0.73		Relay (1.0) Calculated Property
logPoct/wat	0.989		Crippen Calculated Property
McVol	104.720	ml/mol	McGowan Calculated Property
Pc	4704.19	kPa	Joback Calculated Property
Inp	[1237.00; 1239.00]
Inp	1239.00		NIST
Inp	1237.00		NIST
Tboil	488.75	K	Relay (1.0) Calculated Property
Tc	763.82	K	Relay (1.0) Calculated Property
Tfus	355.97	K	Relay (1.0) Calculated Property
Vc	0.330	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[212.36; 281.03]	J/mol×K	[502.92; 766.27]
Cp,gas	212.36	J/mol×K	502.92	Joback Calculated Property
Cp,gas	225.62	J/mol×K	546.81	Joback Calculated Property
Cp,gas	238.18	J/mol×K	590.70	Joback Calculated Property
Cp,gas	250.02	J/mol×K	634.59	Joback Calculated Property
Cp,gas	261.12	J/mol×K	678.48	Joback Calculated Property
Cp,gas	271.46	J/mol×K	722.37	Joback Calculated Property
Cp,gas	281.03	J/mol×K	766.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to Thiolan-4-on-3-thiol, 2-methyl.

Sources

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

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