Chemical Properties of Benzo[b]phenanthro[2,3-d]thiophene (CAS 248-85-1)

InChI

InChI=1S/C20H12S/c1-2-6-15-13(5-1)9-10-14-11-18-16-7-3-4-8-19(16)21-20(18)12-17(14)15/h1-12H

InChI Key

GDBRLJQTLSLZLH-UHFFFAOYSA-N

Formula

C20H12S

SMILES

c1ccc2c(c1)ccc1cc3c(cc12)sc1ccccc13

Molecular Weight¹

284.37

CAS

248-85-1

• 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	0.5708		Relay (1.0) Calculated Property
ΔfG°	411.56	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	360.22	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	131.60	kJ/mol	Relay (1.0) Calculated Property
IE	7.23	eV	Relay (1.0) Calculated Property
log10WS	-8.58		Relay (1.0) Calculated Property
logPoct/wat	6.361		Crippen Calculated Property
McVol	211.710	ml/mol	McGowan Calculated Property
Pc	2085.55	kPa	Relay (1.0-beta) Calculated Property
Inp	[483.31; 483.31]
Inp	483.31		NIST
Inp	483.31		NIST
Tboil	787.52	K	Relay (1.0) Calculated Property
Tc	1093.80	K	Relay (1.0) Calculated Property
Tfus	519.20	K	Relay (1.0) Calculated Property
Vc	0.805	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzo[b]phenanthro[2,3-d]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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