Chemical Properties of 3-Ethyldibenzothiophene (CAS 89817-03-8)

InChI

InChI=1S/C14H12S/c1-2-10-7-8-12-11-5-3-4-6-13(11)15-14(12)9-10/h3-9H,2H2,1H3

InChI Key

WHCTVWMWBFBJKN-UHFFFAOYSA-N

Formula

C14H12S

SMILES

CCc1ccc2c(c1)sc1ccccc12

Molecular Weight¹

212.31

CAS

89817-03-8

• 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	0.4767		Relay (1.0) Calculated Property
ΔfG°	258.46	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	169.92	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	89.09	kJ/mol	Relay (1.0) Calculated Property
IE	7.66	eV	Relay (1.0) Calculated Property
log10WS	-6.27		Relay (1.0) Calculated Property
logPoct/wat	4.617		Crippen Calculated Property
McVol	166.090	ml/mol	McGowan Calculated Property
Pc	2516.11	kPa	Relay (1.0-beta) Calculated Property
Inp	[328.17; 329.77]
Inp	328.17		NIST
Inp	328.80		NIST
Inp	328.50		NIST
Inp	328.34		NIST
Inp	329.77		NIST
Inp	328.30		NIST
Inp	328.50		NIST
Inp	328.17		NIST
Inp	329.77		NIST
Tboil	632.84	K	Relay (1.0) Calculated Property
Tc	876.31	K	Relay (1.0) Calculated Property
Tfus	338.72	K	Relay (1.0) Calculated Property
Vc	0.623	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-Ethyldibenzothiophene.

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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