Chemical Properties of 2,5-Dimethyl-3-furanthiol (CAS 55764-23-3)

InChI

InChI=1S/C6H8OS/c1-4-3-6(8)5(2)7-4/h3,8H,1-2H3

InChI Key

DBBHCZMXKBCICL-UHFFFAOYSA-N

Formula

C6H8OS

SMILES

Cc1cc(S)c(C)o1

Molecular Weight¹

128.19

CAS

55764-23-3

Other Names

• 2,5-dimethylfuran-3-thiol
• 3-Furanthiol, 2,5-dimethyl-

• 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	0.3661		Relay (1.0) Calculated Property
ΔfG°	-42.76	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-117.52	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	51.10	kJ/mol	Relay (1.0) Calculated Property
IE	8.23 ± 0.05	eV	NIST
log10WS	-1.78		Relay (1.0) Calculated Property
logPoct/wat	2.185		Crippen Calculated Property
McVol	98.160	ml/mol	McGowan Calculated Property
Pc	4615.56	kPa	Relay (1.0-beta) Calculated Property
Inp	[951.00; 968.00]
Inp	951.00		NIST
Inp	968.00		NIST
Inp	968.00		NIST
Inp	951.00		NIST
Inp	951.00		NIST
Tboil	446.87	K	Relay (1.0) Calculated Property
Tc	662.03	K	Relay (1.0) Calculated Property
Tfus	273.71	K	Relay (1.0) Calculated Property
Vc	0.350	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Dimethyl-3-furanthiol.

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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