Chemical Properties of Benzo[b]phenanthro[3,4-d]thiophene

InChI

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

InChI Key

MNZURLNXWRFPND-UHFFFAOYSA-N

Formula

C20H12S

SMILES

c1ccc2c(c1)ccc1ccc3sc4ccccc4c3c12

Molecular Weight¹

284.37

Other Names

• Benzo[b]phenanthro[4,3-d]thiophene

• 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	0.5614		Relay (1.0) Calculated Property
ΔfG°	416.53	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	383.41	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	125.61	kJ/mol	Relay (1.0) Calculated Property
IE	7.31	eV	Relay (1.0) Calculated Property
log10WS	-8.03		Relay (1.0) Calculated Property
logPoct/wat	6.361		Crippen Calculated Property
McVol	211.710	ml/mol	McGowan Calculated Property
Pc	2004.88	kPa	Relay (1.0-beta) Calculated Property
Inp	[458.00; 487.76]
Inp	486.20		NIST
Inp	467.20		NIST
Inp	487.76		NIST
Inp	470.47		NIST
Inp	480.60		NIST
Inp	481.70		NIST
Inp	480.80		NIST
Inp	458.50		NIST
Inp	458.00		NIST
Inp	480.60		NIST
Inp	480.60		NIST
Inp	486.20		NIST
Tboil	776.57	K	Relay (1.0) Calculated Property
Tc	1090.24	K	Relay (1.0) Calculated Property
Tfus	455.00	K	Relay (1.0) Calculated Property
Vc	0.802	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzo[b]phenanthro[3,4-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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