Chemical Properties of Pyreno[2,1-b]thiophene

InChI

InChI=1S/C18H10S/c1-2-11-4-5-13-10-16-14(8-9-19-16)15-7-6-12(3-1)17(11)18(13)15/h1-10H

InChI Key

KBGGQFXYUZPGSX-UHFFFAOYSA-N

Formula

C18H10S

SMILES

c1cc2ccc3cc4sccc4c4ccc(c1)c2c34

Molecular Weight¹

258.34

• 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	0.5728		Relay (1.0) Calculated Property
ΔfG°	373.86	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	326.27	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	112.97	kJ/mol	Relay (1.0) Calculated Property
IE	7.17	eV	Relay (1.0) Calculated Property
log10WS	-7.48		Relay (1.0) Calculated Property
logPoct/wat	5.799		Crippen Calculated Property
McVol	187.830	ml/mol	McGowan Calculated Property
Pc	2199.26	kPa	Relay (1.0-beta) Calculated Property
Inp	[446.20; 455.50]
Inp	455.50		NIST
Inp	455.14		NIST
Inp	455.01		NIST
Inp	446.20		NIST
Inp	446.40		NIST
Inp	446.60		NIST
Inp	446.20		NIST
Inp	455.50		NIST
Tboil	754.03	K	Relay (1.0) Calculated Property
Tc	1064.20	K	Relay (1.0) Calculated Property
Tfus	457.03	K	Relay (1.0) Calculated Property
Vc	0.736	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Pyreno[2,1-b]thiophene.

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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