Chemical Properties of (E)-3,4-Dimethyl-2-(prop-1-en-1-yldisulfanyl)thiophene (CAS 153001-05-9)

InChI

InChI=1S/C9H12S3/c1-4-5-11-12-9-8(3)7(2)6-10-9/h4-6H,1-3H3/b5-4+

InChI Key

KNLAYDMFHCJZFB-SNAWJCMRSA-N

Formula

C9H12S3

SMILES

CC=CSSc1scc(C)c1C

Molecular Weight¹

216.39

CAS

153001-05-9

• 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	0.3322		Relay (1.0) Calculated Property
ΔfG°	211.68	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	108.40	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	69.85	kJ/mol	Relay (1.0) Calculated Property
IE	7.63	eV	Relay (1.0) Calculated Property
log10WS	-4.88		Relay (1.0) Calculated Property
logPoct/wat	4.639		Crippen Calculated Property
McVol	162.960	ml/mol	McGowan Calculated Property
Pc	2637.86	kPa	Relay (1.0-beta) Calculated Property
Inp	[1671.10; 1671.10]
Inp	1671.10		NIST
Inp	1671.10		NIST
Tboil	551.06	K	Relay (1.0) Calculated Property
Tc	766.88	K	Relay (1.0) Calculated Property
Tfus	281.74	K	Relay (1.0) Calculated Property
Vc	0.540	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (E)-3,4-Dimethyl-2-(prop-1-en-1-yldisulfanyl)thiophene.

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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