Chemical Properties of 1,3-Dimethyldibenzothiophene

InChI

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

InChI Key

IPMMDFNYBNKMQS-UHFFFAOYSA-N

Formula

C14H12S

SMILES

Cc1cc(C)c2c(c1)sc1ccccc12

Molecular Weight¹

212.31

Other Names

• Dibenzothiophene, 1,3-dimethyl

• 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	0.4784		Relay (1.0) Calculated Property
ΔfG°	249.24	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	184.55	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	86.52	kJ/mol	Relay (1.0) Calculated Property
IE	7.53	eV	Relay (1.0) Calculated Property
log10WS	-6.05		Relay (1.0) Calculated Property
logPoct/wat	4.671		Crippen Calculated Property
McVol	166.090	ml/mol	McGowan Calculated Property
Pc	2609.61	kPa	Relay (1.0-beta) Calculated Property
Inp	[334.73; 2079.00]
Inp	336.65		NIST
Inp	334.73		NIST
Inp	2079.00		NIST
Tboil	628.58	K	Relay (1.0) Calculated Property
Tc	885.85	K	Relay (1.0) Calculated Property
Tfus	365.51	K	Relay (1.0) Calculated Property
Vc	0.620	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dimethyldibenzothiophene.

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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