Chemical Properties of 1-Phenyldibenzothiophene

InChI

InChI=1S/C18H12S/c1-2-7-13(8-3-1)14-10-6-12-17-18(14)15-9-4-5-11-16(15)19-17/h1-12H

InChI Key

VMXRUUFRMHNVDM-UHFFFAOYSA-N

Formula

C18H12S

SMILES

c1ccc(-c2cccc3sc4ccccc4c23)cc1

Molecular Weight¹

260.35

• 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	0.4927		Relay (1.0) Calculated Property
ΔfG°	380.38	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	353.86	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	110.72	kJ/mol	Relay (1.0) Calculated Property
IE	7.53	eV	Relay (1.0) Calculated Property
log10WS	-7.20		Relay (1.0) Calculated Property
logPoct/wat	5.721		Crippen Calculated Property
McVol	198.690	ml/mol	McGowan Calculated Property
Pc	2422.59	kPa	Relay (1.0-beta) Calculated Property
Inp	[387.94; 387.94]
Inp	387.94		NIST
Inp	387.94		NIST
Tboil	709.09	K	Relay (1.0) Calculated Property
Tc	998.00	K	Relay (1.0) Calculated Property
Tfus	369.71	K	Relay (1.0) Calculated Property
Vc	0.740	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-Phenyldibenzothiophene.

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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