Chemical Properties of Phenaleno[1,9-bc]thiophene (CAS 79965-99-4)

InChI

InChI=1S/C14H8S/c1-2-9-4-5-11-8-15-12-7-6-10(3-1)13(9)14(11)12/h1-8H

InChI Key

RIYPNUWTALNKLM-UHFFFAOYSA-N

Formula

C14H8S

SMILES

c1cc2ccc3csc4ccc(c1)c2c34

Molecular Weight¹

208.28

CAS

79965-99-4

• 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	0.4944		Relay (1.0) Calculated Property
ΔfG°	300.37	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	270.74	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	85.27	kJ/mol	Relay (1.0) Calculated Property
IE	7.37	eV	Relay (1.0) Calculated Property
log10WS	-6.05		Relay (1.0) Calculated Property
logPoct/wat	4.646		Crippen Calculated Property
McVol	150.930	ml/mol	McGowan Calculated Property
Pc	3019.69	kPa	Relay (1.0-beta) Calculated Property
Inp	[347.28; 354.83]
Inp	354.83		NIST
Inp	347.28		NIST
Inp	354.83		NIST
Inp	347.28		NIST
Tboil	666.17	K	Relay (1.0) Calculated Property
Tc	963.27	K	Relay (1.0) Calculated Property
Tfus	391.82	K	Relay (1.0) Calculated Property
Vc	0.593	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Phenaleno[1,9-bc]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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