Chemical Properties of 1-[2-Methyl-(3-thienyldithio)]butan-2-one

InChI

InChI=1S/C9H12OS3/c1-3-8(10)6-12-13-9-4-5-11-7(9)2/h4-5H,3,6H2,1-2H3

InChI Key

KMCRAMCJLSKIGH-UHFFFAOYSA-N

Formula

C9H12OS3

SMILES

CCC(=O)CSSc1ccsc1C

Molecular Weight¹

232.39

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.4282		Relay (1.0) Calculated Property
ΔfG°	34.26	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-109.52	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	75.20	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
log10WS	-3.23		Relay (1.0) Calculated Property
logPoct/wat	3.776		Crippen Calculated Property
McVol	168.830	ml/mol	McGowan Calculated Property
Pc	2728.13	kPa	Relay (1.0-beta) Calculated Property
Inp	[1787.00; 1787.00]
Inp	1787.00		NIST
Inp	1787.00		NIST
Tboil	587.56	K	Relay (1.0) Calculated Property
Tc	802.93	K	Relay (1.0) Calculated Property
Tfus	328.29	K	Relay (1.0) Calculated Property
Vc	0.561	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-[2-Methyl-(3-thienyldithio)]butan-2-one.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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