Chemical Properties of 1-Methyldibenzothiophene (CAS 31317-07-4)

InChI

InChI=1S/C13H10S/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12/h2-8H,1H3

InChI Key

HORCQSAKJDDBKB-UHFFFAOYSA-N

Formula

C13H10S

SMILES

Cc1cccc2sc3ccccc3c12

Molecular Weight¹

198.28

CAS

31317-07-4

Other Names

• Dibenzo[b]thiophene, 1-methyl
• Dibenzothiophene, 1-methyl

• 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	0.4351		Relay (1.0) Calculated Property
ΔfG°	262.96	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	208.77	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	84.76	kJ/mol	Relay (1.0) Calculated Property
IE	7.58	eV	Relay (1.0) Calculated Property
log10WS	-5.55		Relay (1.0) Calculated Property
logPoct/wat	4.363		Crippen Calculated Property
McVol	152.000	ml/mol	McGowan Calculated Property
Pc	2987.52	kPa	Relay (1.0-beta) Calculated Property
Inp	[319.22; 319.35]
Inp	319.35		NIST
Inp	319.22		NIST
Inp	319.30		NIST
Tboil	614.21	K	Relay (1.0) Calculated Property
Tc	879.96	K	Relay (1.0) Calculated Property
Tfus	349.40	K	Relay (1.0) Calculated Property
Vc	0.565	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-Methyldibenzothiophene.

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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