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°	85.43	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	3007.02	kPa	Relay (1.0-beta) Calculated Property
Inp	[310.67; 320.00]
Inp	319.35		NIST
Inp	319.22		NIST
Inp	319.30		NIST
Inp	320.00		NIST
Inp	319.60		NIST
Inp	319.35		NIST
Inp	318.68		NIST
Inp	318.65		NIST
Inp	Outlier 310.67		NIST
Inp	319.22		NIST
Inp	319.75		NIST
Inp	318.80		NIST
Inp	319.30		NIST
Inp	319.60		NIST
Inp	319.30		NIST
Inp	319.69		NIST
Inp	320.00		NIST
Inp	317.10		NIST
Inp	320.00		NIST
Inp	318.22		NIST
Inp	319.20		NIST
Inp	319.60		NIST
Tboil	614.21	K	Relay (1.0) Calculated Property
Tc	878.99	K	Relay (1.0) Calculated Property
Tfus	355.41	K	Relay (1.0) Calculated Property
Vc	0.566	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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.