Chemical Properties of 4(1H)-Pyridinethione,1-methyl- (CAS 6887-59-8)

InChI

InChI=1S/C6H7NS/c1-7-4-2-6(8)3-5-7/h2-5H,1H3

InChI Key

AXSKLZVLVONUIC-UHFFFAOYSA-N

Formula

C6H7NS

SMILES

Cn1ccc(=S)cc1

Molecular Weight¹

125.19

CAS

6887-59-8

• 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_subH : Enthalpy of sublimation at a given temperature (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).
• 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	0.3432		Relay (1.0) Calculated Property
ΔfG°	152.93	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	172.68	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	172.00 ± 8.40	kJ/mol	NIST
IE	[7.54; 7.60]	eV
IE	7.54 ± 0.02	eV	NIST
IE	7.60 ± 0.03	eV	NIST
log10WS	-1.14		Relay (1.0) Calculated Property
logPoct/wat	1.755		Crippen Calculated Property
McVol	97.970	ml/mol	McGowan Calculated Property
Pc	4532.78	kPa	Relay (1.0-beta) Calculated Property
Tboil	523.97	K	Relay (1.0) Calculated Property
Tc	716.83	K	Relay (1.0) Calculated Property
Tfus	404.68	K	Relay (1.0) Calculated Property
Vc	0.332	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to 4(1H)-Pyridinethione,1-methyl-.

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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