Chemical Properties of Phenanthro[2,3-b]thiophene

InChI

InChI=1S/C16H10S/c1-2-4-14-11(3-1)5-6-12-10-16-13(7-8-17-16)9-15(12)14/h1-10H

InChI Key

PUDWJHJHVOOWEE-UHFFFAOYSA-N

Formula

C16H10S

SMILES

c1ccc2c(c1)ccc1cc3sccc3cc12

Molecular Weight¹

234.32

• 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	288.73	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	104.31	kJ/mol	Relay (1.0) Calculated Property
IE	7.42	eV	Relay (1.0) Calculated Property
log10WS	-6.98		Relay (1.0) Calculated Property
logPoct/wat	5.208		Crippen Calculated Property
McVol	174.810	ml/mol	McGowan Calculated Property
Pc	2840.59	kPa	Relay (1.0-beta) Calculated Property
Inp	[399.90; 402.19]
Inp	400.80		NIST
Inp	402.13		NIST
Inp	402.19		NIST
Inp	400.80		NIST
Inp	399.90		NIST
Inp	400.80		NIST
Tboil	712.17	K	Relay (1.0) Calculated Property
Tc	990.37	K	Relay (1.0) Calculated Property
Tfus	467.56	K	Relay (1.0) Calculated Property
Vc	0.662	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 Phenanthro[2,3-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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