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

212.32

Other Names

• 3,4-dimethyl-dibenzothiophene

• ω : Acentric Factor.
• 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
ΔfH°gas	175.51	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	88.29	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	2558.94	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	893.29	K	Relay (1.0) Calculated Property
Tfus	364.88	K	Relay (1.0) Calculated Property
Vc	0.620	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

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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