Chemical Properties of Dibenzothiophene, 1,2,3,4-tetrahydro- (CAS 16587-33-0)

InChI

InChI=1S/C12H12S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7H,2,4,6,8H2

InChI Key

JCLPOPNXITXHOR-UHFFFAOYSA-N

Formula

C12H12S

SMILES

c1ccc2c3c(sc2c1)CCCC3

Molecular Weight¹

188.29

CAS

16587-33-0

Other Names

• 1,2,3,4-Tetrahydrodibenzo[b,d]thiophene
• 1,2,3,4-tetrahydrodibenzothiophene
• Tetrahydrodibenzothiophene

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	139.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.01	kJ/mol	Possible precursors and products of deep hydrodesulfurization of gasoline and distillate fuels III. The thermodynamic properties of 1,2,3,4-tetrahydrodibenzothiophene
ΔvapH°	75.30 ± 0.70	kJ/mol	NIST
IE	7.81	eV	Relay (1.0) Calculated Property
log10WS	-4.95		Relay (1.0) Calculated Property
logPoct/wat	3.780		Crippen Calculated Property
McVol	146.510	ml/mol	McGowan Calculated Property
Inp	[294.30; 294.30]
Inp	294.30		NIST
Inp	294.30		NIST
Tboil	589.72	K	Relay (1.0) Calculated Property
Tfus	317.70	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	32.03	kJ/mol	275.00	NIST
ΔvapH	[56.50; 70.30]	kJ/mol	[480.00; 480.00]
ΔvapH	70.30 ± 0.30	kJ/mol	480.00	NIST
ΔvapH	67.30 ± 0.30	kJ/mol	480.00	NIST
ΔvapH	64.50 ± 0.20	kJ/mol	480.00	NIST
ΔvapH	61.80 ± 0.20	kJ/mol	480.00	NIST
ΔvapH	59.20 ± 0.30	kJ/mol	480.00	NIST
ΔvapH	56.50 ± 0.40	kJ/mol	480.00	NIST

Similar Compounds

Find more compounds similar to Dibenzothiophene, 1,2,3,4-tetrahydro-.

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
• Possible precursors and products of deep hydrodesulfurization of gasoline and distillate fuels III. The thermodynamic properties of 1,2,3,4-tetrahydrodibenzothiophene
• McGowan Method
• NIST Webbook

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