Chemical Properties of Pyrazine, 2-pentyl-3-phenylthio

InChI

InChI=1S/C15H18N2S/c1-2-3-5-10-14-15(17-12-11-16-14)18-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3

InChI Key

FOIHOLTYNMLOGQ-UHFFFAOYSA-N

Formula

C15H18N2S

SMILES

CCCCCc1nccnc1Sc1ccccc1

Molecular Weight¹

258.38

• 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	0.5577		Relay (1.0) Calculated Property
ΔfG°	329.79	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	201.78	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	88.90	kJ/mol	Relay (1.0) Calculated Property
IE	8.37	eV	Relay (1.0) Calculated Property
log10WS	-4.78		Relay (1.0) Calculated Property
logPoct/wat	4.361		Crippen Calculated Property
McVol	211.000	ml/mol	McGowan Calculated Property
Pc	2447.80	kPa	Relay (1.0-beta) Calculated Property
Inp	[2012.00; 2012.00]
Inp	2012.00		NIST
Inp	2012.00		NIST
I	[2717.00; 2717.00]
I	2717.00		NIST
I	2717.00		NIST
Tboil	631.21	K	Relay (1.0) Calculated Property
Tc	861.03	K	Relay (1.0) Calculated Property
Tfus	300.50	K	Relay (1.0) Calculated Property
Vc	0.763	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Pyrazine, 2-pentyl-3-phenylthio.

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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