Chemical Properties of Dibenzothiophene, 3,4-dimethyl

InChI

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

InChI Key

BRZWYUOAWQYIAT-UHFFFAOYSA-N

Formula

C14H12S

SMILES

Cc1ccc2c(sc3ccccc32)c1C

Molecular Weight¹

212.31

Other Names

• 3,4-dimethyl-dibenzothiophene

• 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	0.4665		Relay (1.0) Calculated Property
ΔfG°	258.90	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	175.51	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	88.46	kJ/mol	Relay (1.0) Calculated Property
IE	7.53	eV	Relay (1.0) Calculated Property
log10WS	-6.10		Relay (1.0) Calculated Property
logPoct/wat	4.671		Crippen Calculated Property
McVol	166.090	ml/mol	McGowan Calculated Property
Pc	2575.25	kPa	Relay (1.0-beta) Calculated Property
Inp	[334.60; 336.80]
Inp	336.34		NIST
Inp	336.80		NIST
Inp	335.09		NIST
Inp	335.10		NIST
Inp	334.60		NIST
Inp	336.34		NIST
Tboil	633.55	K	Relay (1.0) Calculated Property
Tc	891.72	K	Relay (1.0) Calculated Property
Tfus	375.74	K	Relay (1.0) Calculated Property
Vc	0.620	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Dibenzothiophene, 3,4-dimethyl.

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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