Chemical Properties of Dibenzothiophene (CAS 132-65-0)

InChI

InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

InChI Key

IYYZUPMFVPLQIF-UHFFFAOYSA-N

Formula

C12H8S

SMILES

c1ccc2c(c1)sc1ccccc12

Molecular Weight¹

184.26

CAS

132-65-0

Other Names

• 2,2'-Biphenylylene sulfide
• 9-Thiafluorene
• Dibenzo[b,d]thiophene
• [1,1'-Biphenyl]-2,2'-diyl sulfide
• diphenylene sulfide
• «alpha»-Thiafluorene

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3863		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔcH°solid	[-6587.70; -6571.60]	kJ/mol
ΔcH°solid	-6571.60 ± 4.40	kJ/mol	NIST
ΔcH°solid	-6587.70 ± 1.30	kJ/mol	NIST
ΔfH°gas	[189.30; 213.20]	kJ/mol
ΔfH°gas	213.20 ± 0.70	kJ/mol	NIST
ΔfH°gas	189.30 ± 4.50	kJ/mol	NIST
ΔfH°gas	205.40	kJ/mol	NIST
ΔfH°solid	[104.20; 120.30]	kJ/mol
ΔfH°solid	104.20 ± 4.50	kJ/mol	NIST
ΔfH°solid	120.30 ± 1.50	kJ/mol	NIST
ΔsubH°	[85.09; 97.50]	kJ/mol
ΔsubH°	93.20 ± 0.50	kJ/mol	NIST
ΔsubH°	93.30	kJ/mol	NIST
ΔsubH°	85.10 ± 0.40	kJ/mol	NIST
ΔsubH°	85.09 ± 0.35	kJ/mol	NIST
ΔsubH°	85.10	kJ/mol	NIST
ΔsubH°	97.50	kJ/mol	NIST
ΔvapH°	78.30 ± 1.10	kJ/mol	NIST
IE	[7.90; 8.44]	eV
IE	8.44	eV	NIST
IE	8.34	eV	NIST
IE	8.23	eV	NIST
IE	7.90 ± 0.03	eV	NIST
IE	8.14	eV	NIST
IE	7.93	eV	NIST
IE	8.01	eV	NIST
log10WS	[-4.62; -4.38]
log10WS	-4.62		Aq. Solubility Prediction
log10WS	-4.38		Estimated Solubility
logPoct/wat	4.054		Crippen Calculated Property
McVol	137.910	ml/mol	McGowan Calculated Property
Pc	[3860.00; 3860.00]	kPa
Pc	3860.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value
Pc	3860.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[293.59; 1780.00]
Inp	1717.00		NIST
Inp	1739.80		NIST
Inp	1741.90		NIST
Inp	1728.00		NIST
Inp	1733.00		NIST
Inp	1742.00		NIST
Inp	1724.00		NIST
Inp	1722.00		NIST
Inp	1719.00		NIST
Inp	1719.00		NIST
Inp	1764.00		NIST
Inp	1774.00		NIST
Inp	1774.00		NIST
Inp	1776.00		NIST
Inp	1780.00		NIST
Inp	1728.00		NIST
Inp	1721.00		NIST
Inp	1766.00		NIST
Inp	1768.00		NIST
Inp	295.47		NIST
Inp	295.99		NIST
Inp	296.06		NIST
Inp	295.59		NIST
Inp	295.59		NIST
Inp	295.73		NIST
Inp	295.85		NIST
Inp	295.60		NIST
Inp	295.60		NIST
Inp	296.01		NIST
Inp	295.77		NIST
Inp	295.78		NIST
Inp	295.96		NIST
Inp	296.30		NIST
Inp	295.90		NIST
Inp	295.95		NIST
Inp	295.40		NIST
Inp	295.59		NIST
Inp	295.90		NIST
Inp	296.03		NIST
Inp	294.74		NIST
Inp	295.31		NIST
Inp	296.00		NIST
Inp	295.39		NIST
Inp	296.01		NIST
Inp	295.81		NIST
Inp	296.00		NIST
Inp	295.95		NIST
Inp	295.59		NIST
Inp	295.95		NIST
Inp	295.70		NIST
Inp	295.70		NIST
Inp	294.65		NIST
Inp	293.59		NIST
Inp	295.70		NIST
Inp	295.28		NIST
Inp	295.24		NIST
Inp	295.20		NIST
Inp	295.80		NIST
Inp	295.90		NIST
Inp	295.90		NIST
Inp	294.90		NIST
Inp	295.90		NIST
Inp	295.81		NIST
Inp	1728.00		NIST
Inp	295.47		NIST
Inp	295.73		NIST
Inp	295.77		NIST
Inp	295.95		NIST
Inp	294.74		NIST
Inp	295.81		NIST
Inp	1741.90		NIST
Ip	295.17		NIST
S°solid,1 bar	204.20	J/mol×K	NIST
Tboil	605.70	K	NIST
Tc	[897.00; 897.00]	K
Tc	897.00	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value
Tc	897.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	[371.00; 373.15]	K
Tfus	373.15	K	Thermodynamic models for determination of the solubility of dibenzothiophene in (methanol + acetonitrile) binary solvent mixtures
Tfus	373.15	K	Thermodynamic Models for Determination of the Solubility of Dibenzothiophene in Different Solvents at Temperatures from (278.15 to 328.15) K
Tfus	371.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	371.90 ± 0.30	K	NIST
Tfus	371.40 ± 0.10	K	NIST
Tfus	371.00 ± 0.70	K	NIST
Tfus	372.40 ± 0.30	K	NIST
Tfus	373.00 ± 2.00	K	NIST
Tfus	372.00 ± 2.00	K	NIST
Tfus	372.00 ± 2.00	K	NIST
Ttriple	[371.82; 371.82]	K
Ttriple	371.82 ± 0.00	K	NIST
Ttriple	371.82 ± 0.00	K	NIST
Vc	[0.512; 0.516]	m3/kmol
Vc	0.512	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value
Vc	0.516	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Zc	0.2650000		IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	[194.60; 198.30]	J/mol×K	[298.15; 298.15]
Cp,solid	198.30	J/mol×K	298.15	NIST
Cp,solid	194.60	J/mol×K	298.15	NIST
ΔfusH	[21.58; 21.71]	kJ/mol	[371.00; 373.20]
ΔfusH	21.58	kJ/mol	371.00	NIST
ΔfusH	21.58	kJ/mol	371.00	NIST
ΔfusH	21.58	kJ/mol	371.00	NIST
ΔfusH	21.60	kJ/mol	371.80	NIST
ΔfusH	21.71	kJ/mol	371.82	NIST
ΔfusH	21.71	kJ/mol	371.82	NIST
ΔfusH	21.60	kJ/mol	373.20	NIST
ΔfusH	21.60	kJ/mol	373.20	NIST
ΔsubH	[90.70; 91.20]	kJ/mol	[325.50; 348.00]
ΔsubH	91.20	kJ/mol	325.50	NIST
ΔsubH	90.70	kJ/mol	348.00	NIST
ΔvapH	[51.80; 69.50]	kJ/mol	[380.00; 630.00]
ΔvapH	69.50 ± 0.30	kJ/mol	380.00	NIST
ΔvapH	69.40	kJ/mol	388.00	NIST
ΔvapH	65.60	kJ/mol	398.50	NIST
ΔvapH	66.80 ± 0.30	kJ/mol	420.00	NIST
ΔvapH	64.30 ± 0.30	kJ/mol	460.00	NIST
ΔvapH	60.10	kJ/mol	479.50	NIST
ΔvapH	61.80 ± 0.30	kJ/mol	500.00	NIST
ΔvapH	63.40	kJ/mol	516.00	NIST
ΔvapH	55.40 ± 0.30	kJ/mol	518.50	NIST
ΔvapH	68.00 ± 0.10	kJ/mol	518.50	NIST
ΔvapH	64.90 ± 0.10	kJ/mol	518.50	NIST
ΔvapH	61.80 ± 0.10	kJ/mol	518.50	NIST
ΔvapH	58.70 ± 0.10	kJ/mol	518.50	NIST
ΔvapH	51.80 ± 0.40	kJ/mol	518.50	NIST
ΔvapH	51.80 ± 0.40	kJ/mol	518.50	NIST
ΔvapH	68.00 ± 0.10	kJ/mol	518.50	NIST
ΔvapH	58.70 ± 0.10	kJ/mol	518.50	NIST
ΔvapH	61.80 ± 0.10	kJ/mol	518.50	NIST
ΔvapH	64.90 ± 0.10	kJ/mol	518.50	NIST
ΔvapH	55.40 ± 0.30	kJ/mol	518.50	NIST
ΔvapH	59.30 ± 0.30	kJ/mol	540.00	NIST
ΔvapH	56.80 ± 0.30	kJ/mol	580.00	NIST
ΔvapH	56.90	kJ/mol	590.00	NIST
ΔvapH	55.30	kJ/mol	610.00	NIST
ΔvapH	54.00 ± 0.30	kJ/mol	620.00	NIST
ΔvapH	53.60	kJ/mol	630.00	NIST
ΔfusS	[58.17; 58.38]	J/mol×K	[371.00; 371.82]
ΔfusS	58.17	J/mol×K	371.00	NIST
ΔfusS	58.38	J/mol×K	371.82	NIST
ΔfusS	58.38	J/mol×K	371.82	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.47; 202.66]	kPa	[424.00; 640.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.73523e+01
Coefficient B			-7.78795e+03
Coefficient C			5.89000e+00
Temperature range, min.			424.00
Temperature range, max.			640.91
Pvap	0.47	kPa	424.00	Calculated Property
Pvap	1.22	kPa	448.10	Calculated Property
Pvap	2.89	kPa	472.20	Calculated Property
Pvap	6.32	kPa	496.30	Calculated Property
Pvap	12.87	kPa	520.40	Calculated Property
Pvap	24.59	kPa	544.51	Calculated Property
Pvap	44.53	kPa	568.61	Calculated Property
Pvap	76.86	kPa	592.71	Calculated Property
Pvap	127.17	kPa	616.81	Calculated Property
Pvap	202.66	kPa	640.91	Calculated Property

Similar Compounds

Find more compounds similar to Dibenzothiophene.

Mixtures

• Formic acid + 1-Butanol + Dibenzothiophene
• Formamide, N,N-dimethyl- + Dibenzothiophene
• Acetone + Dibenzothiophene
• Dimethyl Sulfoxide + Dibenzothiophene
• Ethanol, 2,2'-oxybis- + Dibenzothiophene
• Ethanol, 2-(2-butoxyethoxy)- + Dibenzothiophene
• Dibenzothiophene + Thiophene, tetrahydro-, 1,1-dioxide
• 1-Propanol + Dibenzothiophene
• Octane + Dibenzothiophene
• Ethanol + Dibenzothiophene
• Acetonitrile + Dibenzothiophene
• Naphthalene, decahydro-, cis- + Naphthalene, decahydro-, trans- + Dibenzothiophene
• Acetonitrile + Dibenzothiophene + Methyl Alcohol
• Dibenzothiophene + Methyl Alcohol
• Cyclohexane + Dibenzothiophene
• Tetradecane + Dibenzothiophene
• Hexadecane + Dibenzothiophene
• Propane + Dibenzothiophene
• 2-Propanol + Dibenzothiophene
• 1-Butanol + Dibenzothiophene

Find more mixtures with Dibenzothiophene.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 ChEDL chemicals 1.5.2, from Tsonopoulos, C.; Ambrose, D. Vapor-Liquid Critical Properties of Elements and Compounds. 8. Organic Sulfur, Silicon, and Tin Compounds (C + H + S, Si, and Sn). J. Chem. Eng. Data 2001, 46, 480-485.
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Crippen Method
• Feasibility of phosphonium-based ionic liquids as solvents for extractive desulfurization of liquid fuels
• Thermodynamic analysis for determination of solid - liquid equilibrium of dibenzothiophene in a binary solvent of formic acid and butan-1-ol between (278.15 and 333.15) K
• Measurements and prediction of ternary liquid-liquid equilibria for mixtures of IL + sulfur compound + hexadecane
• Revisiting dibenzothiophene thermochemical data: Experimental and computational studies
• Thermodynamic models for determination of the solubility of dibenzothiophene in (methanol + acetonitrile) binary solvent mixtures
• New aspects of relationship between the enthalpies of fusion of aromatic compounds at the melting temperature and the enthalpies of solution in benzene at 298.15 K. Part II
• Solubility of dibenzothiophene in nine organic solvents: Experimental measurement and thermodynamic modelling
• Limiting Partition Coefficients of Sulfur-Containing Aromatics in a Biphasic [bmim][MeSO4]-Supercritical CO2 System
• Solubility of Dibenzothiophene in Sub- and Supercritical Propane
• Apparent and Partial Molar Volumes at Infinite Dilution and Solid Liquid Equilibria of Dibenzothiophene + Alkane Systems
• Liquid Liquid Equilibrium in N-Methyl-2-hydroxyethylammonium Acetate, Butanoate, or Hexanoate Ionic Liquids + Dibenzothiophene + n-Dodecane Systems at 298.2 K and Atmospheric Pressure
• Solute Partitioning Between 1-n-Butyl-3-methylimidazolium Trifluoromethanesulfonate Ionic Liquid and Supercritical CO2
• Thermodynamic Models for Determination of the Solubility of Dibenzothiophene in Different Solvents at Temperatures from (278.15 to 328.15) K
• Solid-Liquid Equilibria of Dibenzothiophene and Dibenzothiophene Sulfone in Organic Solvents
• Infinite Dilution Binary Diffusion Coefficients of Hydrotreating Compounds in Tetradecane in the Temperature Range from (310 to 475) K
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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