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

• 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_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).
• 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	0.4099		Relay (1.0) Calculated Property
ΔfG°	219.30	kJ/mol	Relay (1.0-beta) Calculated Property
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
Pc	2975.00	kPa	Relay (1.0-beta) Calculated Property
Inp	[294.30; 294.30]
Inp	294.30		NIST
Inp	294.30		NIST
Tboil	589.72	K	Relay (1.0) Calculated Property
Tc	834.75	K	Relay (1.0) Calculated Property
Tfus	329.12	K	Relay (1.0) Calculated Property
Vc	0.540	m3/kmol	Relay (1.0) Calculated Property

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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