Chemical Properties of 5-sec-butyl-3-methyl-2-(phenylthio)pyrazine

InChI

InChI=1S/C15H18N2S/c1-4-11(2)14-10-16-15(12(3)17-14)18-13-8-6-5-7-9-13/h5-11H,4H2,1-3H3

InChI Key

XPLUYVZBRORHQK-UHFFFAOYSA-N

Formula

C15H18N2S

SMILES

CCC(C)c1cnc(Sc2ccccc2)c(C)n1

Molecular Weight¹

258.38

Other Names

• Pyrazine, 3-methyl-5-(1-methylpropyl)-2-(phenylthio)

• 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.
• I : 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	0.4964		Relay (... Calculated Property
ΔfG°	309.97	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	161.01	kJ/mol	Relay (... Calculated Property
ΔvapH°	85.71	kJ/mol	Relay (... Calculated Property
IE	8.14	eV	Relay (... Calculated Property
log10WS	-4.32		Relay (... Calculated Property
logPoct/wat	4.450		Crippen Calculated Property
McVol	211.000	ml/mol	McGowan Calculated Property
Pc	2458.39	kPa	Relay (... Calculated Property ⚠️
Inp	[1874.00; 1874.00]
Inp	1874.00		NIST
Inp	1874.00		NIST
I	[2430.00; 2430.00]
I	2430.00		NIST
I	2430.00		NIST
Tboil	616.22	K	Relay (... Calculated Property
Tc	858.76	K	Relay (... Calculated Property
Tfus	325.76	K	Relay (... Calculated Property
Vc	0.748	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 5-sec-butyl-3-methyl-2-(phenylthio)pyrazine.

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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