Chemical Properties of Benzo[4,5]phenaleno[1,9]bc]thiophene

InChI

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

InChI Key

NWJOUMRGNOOYFF-UHFFFAOYSA-N

Formula

C18H10S

SMILES

c1ccc2c(c1)cc1ccc3scc4ccc2c1c43

Molecular Weight¹

258.34

• 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
ΔfH°gas	333.55	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	110.67	kJ/mol	Relay (1.0) Calculated Property
IE	7.11	eV	Relay (1.0) Calculated Property
log10WS	-7.67		Relay (1.0) Calculated Property
logPoct/wat	5.799		Crippen Calculated Property
McVol	187.830	ml/mol	McGowan Calculated Property
Pc	2193.68	kPa	Relay (1.0-beta) Calculated Property
Inp	[446.30; 456.49]
Inp	456.20		NIST
Inp	456.49		NIST
Inp	455.09		NIST
Inp	446.60		NIST
Inp	446.30		NIST
Inp	446.60		NIST
Tboil	755.08	K	Relay (1.0) Calculated Property
Tc	1069.51	K	Relay (1.0) Calculated Property
Tfus	486.65	K	Relay (1.0) Calculated Property
Vc	0.733	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Benzo[4,5]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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