Chemical Properties of Dibenzothiophene, 3-methyl- (CAS 16587-52-3)

InChI

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

InChI Key

URUCEYZTJIJMLX-UHFFFAOYSA-N

Formula

C13H10S

SMILES

Cc1ccc2c(c1)sc1ccccc12

Molecular Weight¹

198.28

CAS

16587-52-3

Other Names

• 3-Methyldibenzo[b,d]thiophene
• 3-Methyldibenzothiophene

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	192.48	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	83.58	kJ/mol	Relay (1.0) Calculated Property
IE	7.61	eV	Relay (1.0) Calculated Property
log10WS	-5.75		Relay (1.0) Calculated Property
logPoct/wat	4.363		Crippen Calculated Property
McVol	152.000	ml/mol	McGowan Calculated Property
Inp	[313.83; 1862.00]
Inp	Outlier 1862.00		NIST
Inp	315.68		NIST
Inp	315.17		NIST
Inp	315.51		NIST
Inp	313.83		NIST
Inp	313.83		NIST
Inp	315.43		NIST
Inp	315.10		NIST
Inp	315.57		NIST
Inp	316.72		NIST
Inp	315.70		NIST
Inp	316.20		NIST
Inp	315.80		NIST
Inp	316.32		NIST
Inp	316.00		NIST
Inp	313.98		NIST
Inp	313.90		NIST
Inp	313.90		NIST
Inp	316.00		NIST
Inp	314.61		NIST
Inp	316.32		NIST
Inp	315.70		NIST
Inp	315.80		NIST
Inp	316.20		NIST
Inp	315.68		NIST
Inp	315.43		NIST
Inp	316.20		NIST
Inp	316.00		NIST
Inp	314.61		NIST
Tboil	622.54	K	Relay (1.0) Calculated Property
Tfus	373.96	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Dibenzothiophene, 3-methyl-.

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.
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