Chemical Properties of Thiophene, 3,5-dimethyl-2-(methylthio)- (CAS 69442-33-7)

InChI

InChI=1S/C7H10S2/c1-5-4-6(2)9-7(5)8-3/h4H,1-3H3

InChI Key

NCWOSJBAFGDYEH-UHFFFAOYSA-N

Formula

C7H10S2

SMILES

CSc1sc(C)cc1C

Molecular Weight¹

158.28

CAS

69442-33-7

Other Names

• 3,5-Dimethyl-2-(methylthio)thiophene

• 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	0.3261		Relay (1.0) Calculated Property
ΔfG°	108.34	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	55.88	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	58.75	kJ/mol	Relay (1.0) Calculated Property
IE	7.74	eV	Relay (1.0) Calculated Property
log10WS	-3.64		Relay (1.0) Calculated Property
logPoct/wat	3.087		Crippen Calculated Property
McVol	122.730	ml/mol	McGowan Calculated Property
Pc	3533.42	kPa	Relay (1.0-beta) Calculated Property
Inp	[1230.00; 1259.20]
Inp	1259.20		NIST
Inp	1230.00		NIST
Inp	1259.20		NIST
Inp	1230.00		NIST
Tboil	485.84	K	Relay (1.0) Calculated Property
Tc	694.80	K	Relay (1.0) Calculated Property
Tfus	258.46	K	Relay (1.0) Calculated Property
Vc	0.433	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Thiophene, 3,5-dimethyl-2-(methylthio)-.

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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