Chemical Properties of Benzo[b]thiophene (CAS 95-15-8)

InChI

InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

InChI Key

FCEHBMOGCRZNNI-UHFFFAOYSA-N

Formula

C8H6S

SMILES

c1ccc2sccc2c1

Molecular Weight¹

134.20

CAS

95-15-8

Other Names

• 1-benzothiophene
• 1-thiaindene
• 2,3-benzothiophene
• Benzothiophen
• Benzothiophene
• NSC 47196
• THIONAPHTHALENE
• Thianaphtene
• Thianaphthen
• benzothiofuran
• thianaphthene
• thionaphthene

• 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_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_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : 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_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-4708.21 ± 0.79	kJ/mol	NIST
ΔfH°gas	[166.28; 166.60]	kJ/mol
ΔfH°gas	166.28 ± 0.48	kJ/mol	NIST
ΔfH°gas	166.60	kJ/mol	NIST
ΔfH°solid	[100.60; 100.90]	kJ/mol
ΔfH°solid	100.60 ± 0.45	kJ/mol	NIST
ΔfH°solid	100.90 ± 0.92	kJ/mol	NIST
ΔsubH°	[65.68; 65.70]	kJ/mol
ΔsubH°	65.70 ± 0.20	kJ/mol	NIST
ΔsubH°	65.68 ± 0.17	kJ/mol	NIST
ΔsubH°	65.70	kJ/mol	NIST
ΔsubH°	65.70 ± 0.20	kJ/mol	NIST
ΔsubH°	65.68 ± 0.17	kJ/mol	NIST
ΔsubH°	65.70	kJ/mol	NIST
ΔvapH°	57.34	kJ/mol	Relay (1.0) Calculated Property
IE	[8.13; 8.73]	eV
IE	8.17 ± 0.03	eV	NIST
IE	8.13 ± 0.01	eV	NIST
IE	8.73 ± 0.05	eV	NIST
IE	8.20	eV	NIST
IE	8.17 ± 0.05	eV	NIST
log10WS	-3.47		Relay (1.0) Calculated Property
logPoct/wat	2.901		Crippen Calculated Property
McVol	101.010	ml/mol	McGowan Calculated Property
Inp	[200.51; 1205.00]
Inp	1205.00		NIST
Inp	1159.00		NIST
Inp	1168.00		NIST
Inp	1169.00		NIST
Inp	1196.00		NIST
Inp	1200.00		NIST
Inp	1180.50		NIST
Inp	1188.30		NIST
Inp	1192.90		NIST
Inp	1180.50		NIST
Inp	1188.30		NIST
Inp	1192.90		NIST
Inp	1195.00		NIST
Inp	1155.00		NIST
Inp	1189.00		NIST
Inp	1165.00		NIST
Inp	1205.00		NIST
Inp	1165.00		NIST
Inp	1169.00		NIST
Inp	1172.00		NIST
Inp	1145.00		NIST
Inp	1159.00		NIST
Inp	1168.00		NIST
Inp	1194.00		NIST
Inp	1196.00		NIST
Inp	1161.00		NIST
Inp	1200.00		NIST
Inp	201.57		NIST
Inp	200.92		NIST
Inp	201.34		NIST
Inp	201.29		NIST
Inp	201.60		NIST
Inp	201.84		NIST
Inp	201.43		NIST
Inp	201.57		NIST
Inp	201.47		NIST
Inp	201.50		NIST
Inp	201.50		NIST
Inp	200.51		NIST
Inp	201.44		NIST
Inp	1180.50		NIST
Inp	1192.90		NIST
Inp	201.50		NIST
Inp	1200.00		NIST
I	[207.63; 1799.00]
I	1799.00		NIST
I	1751.00		NIST
I	1751.00		NIST
I	207.63		NIST
I	1751.00		NIST
I	207.63		NIST
S°solid,1 bar	177.11	J/mol×K	NIST
Tboil	[493.10; 494.50]	K
Tboil	494.20	K	NIST
Tboil	494.50 ± 0.50	K	NIST
Tboil	494.15 ± 0.50	K	NIST
Tboil	493.10 ± 0.40	K	NIST
Tfus	[304.47; 305.00]	K
Tfus	304.47	K	KDB
Tfus	305.00	K	NIST
Tfus	304.49 ± 0.05	K	NIST
Ttriple	[304.48; 304.50]	K
Ttriple	304.48 ± 0.02	K	NIST
Ttriple	304.50 ± 0.05	K	NIST
Ttriple	304.48 ± 0.02	K	NIST
Ttriple	304.50 ± 0.05	K	NIST

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
Cp,solid	[163.01; 172.14]	J/mol×K	[295.86; 298.15]
Cp,solid	172.14	J/mol×K	295.86	NIST
Cp,solid	163.01	J/mol×K	298.15	NIST
ΔfusH	[11.83; 11.84]	kJ/mol	[304.50; 304.50]
ΔfusH	11.83	kJ/mol	304.50	NIST
ΔfusH	11.84	kJ/mol	304.50	NIST
ΔfusH	11.83	kJ/mol	304.50	NIST
ΔvapH	[36.10; 54.30]	kJ/mol	[326.00; 605.00]
ΔvapH	53.80	kJ/mol	326.00	NIST
ΔvapH	52.10	kJ/mol	386.50	NIST
ΔvapH	47.20	kJ/mol	425.00	NIST
ΔvapH	41.20	kJ/mol	426.00	NIST
ΔvapH	54.30	kJ/mol	426.00	NIST
ΔvapH	49.70	kJ/mol	426.00	NIST
ΔvapH	46.20	kJ/mol	426.00	NIST
ΔvapH	43.80	kJ/mol	426.00	NIST
ΔvapH	54.30	kJ/mol	426.00	NIST
ΔvapH	41.20	kJ/mol	426.00	NIST
ΔvapH	43.80	kJ/mol	426.00	NIST
ΔvapH	46.20	kJ/mol	426.00	NIST
ΔvapH	49.70	kJ/mol	426.00	NIST
ΔvapH	52.00	kJ/mol	426.00	NIST
ΔvapH	52.00	kJ/mol	426.00	NIST
ΔvapH	47.90	kJ/mol	461.00	NIST
ΔvapH	42.80	kJ/mol	505.00	NIST
ΔvapH	45.00	kJ/mol	564.50	NIST
ΔvapH	36.10	kJ/mol	605.00	NIST
Pvap	[21.30; 101.50]	kPa	[434.26; 493.80]
Pvap	21.30	kPa	434.26	Isobaric vapor-liquid equilibrium for binary systems containing benzothiophene
Pvap	30.30	kPa	446.75	Isobaric vapor-liquid equilibrium for binary systems containing benzothiophene
Pvap	41.10	kPa	457.64	Isobaric vapor-liquid equilibrium for binary systems containing benzothiophene
Pvap	50.80	kPa	465.61	Isobaric vapor-liquid equilibrium for binary systems containing benzothiophene
Pvap	60.50	kPa	472.44	Isobaric vapor-liquid equilibrium for binary systems containing benzothiophene
Pvap	71.50	kPa	479.15	Isobaric vapor-liquid equilibrium for binary systems containing benzothiophene
Pvap	80.50	kPa	484.01	Isobaric vapor-liquid equilibrium for binary systems containing benzothiophene
Pvap	90.90	kPa	489.09	Isobaric vapor-liquid equilibrium for binary systems containing benzothiophene
Pvap	101.50	kPa	493.80	Isobaric vapor-liquid equilibrium for binary systems containing benzothiophene
n0	1.63800		310.15	Separation of sulfur compounds from alkanes with 1-alkylcyanopyridinium-based ionic liquids
ρl	[1132.85; 1427.00]	kg/m3	[298.15; 328.15]
ρl	1427.00	kg/m3	298.15	Effect of the alkyl side chain of the 1-alkylpiperidinium-based ionic liquids on desulfurization of fuels
ρl	1150.81	kg/m3	308.15	Extraction desulfurization process of fuels with ionic liquids
ρl	1150.55	kg/m3	308.15	Phase equilibria study of binary systems comprising an (ionic liquid + hydrocarbon)
ρl	1141.83	kg/m3	318.15	Extraction desulfurization process of fuels with ionic liquids
ρl	1132.85	kg/m3	328.15	Extraction desulfurization process of fuels with ionic liquids
ΔfusS	[38.84; 38.84]	J/mol×K	[304.50; 304.50]
ΔfusS	38.84	J/mol×K	304.50	NIST
ΔfusS	38.84	J/mol×K	304.50	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[377.00; 377.20]	K	[2.70; 2.70]
Tboilr	377.20	K	2.70	NIST
Tboilr	377.00 ± 1.00	K	2.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[360.98; 509.02]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.55204e+01
Coefficient B			-4.58245e+03
Coefficient C			-6.01570e+01
Temperature range, min.			360.98
Temperature range, max.			509.02
Pvap	1.33	kPa	360.98	Calculated Property
Pvap	2.94	kPa	377.43	Calculated Property
Pvap	5.98	kPa	393.88	Calculated Property
Pvap	11.40	kPa	410.33	Calculated Property
Pvap	20.51	kPa	426.78	Calculated Property
Pvap	35.09	kPa	443.22	Calculated Property
Pvap	57.42	kPa	459.67	Calculated Property
Pvap	90.37	kPa	476.12	Calculated Property
Pvap	137.42	kPa	492.57	Calculated Property
Pvap	202.62	kPa	509.02	Calculated Property
Pvap	[0.05; 4147.07]	kPa	[304.50; 754.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.41625e+01
Coefficient B			-9.41664e+03
Coefficient C			-9.91030e+00
Coefficient D			4.07407e-06
Temperature range, min.			304.50
Temperature range, max.			754.00
Pvap	0.05	kPa	304.50	Calculated Property
Pvap	0.93	kPa	354.44	Calculated Property
Pvap	7.82	kPa	404.39	Calculated Property
Pvap	38.01	kPa	454.33	Calculated Property
Pvap	127.99	kPa	504.28	Calculated Property
Pvap	335.03	kPa	554.22	Calculated Property
Pvap	734.65	kPa	604.17	Calculated Property
Pvap	1419.91	kPa	654.11	Calculated Property
Pvap	2506.74	kPa	704.06	Calculated Property
Pvap	4147.07	kPa	754.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzo[b]thiophene.

Mixtures

• Benzo[b]thiophene + Heptane + Ethanol, 2,2'-oxybis-
• Benzo[b]thiophene + Triethylene glycol + Heptane
• Benzo[b]thiophene + Dodecane
• Benzo[b]thiophene + 1-Dodecene
• Benzo[b]thiophene + 1-Octanol
• n-Hexane + Benzo[b]thiophene
• Carbon dioxide + Benzo[b]thiophene
• Carbon dioxide + Benzo[b]thiophene + Nonane
• Benzo[b]thiophene + Tetradecane

Sources

• KDB Vapor Pressure Data
• 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
• Measurement and correlation of liquid liquid equilibria and partition coefficients of benzothyophene and benzothyophene 1,1-dioxide for acetonitrile + n-octane system
• Isobaric vapor-liquid equilibrium for binary systems containing benzothiophene
• Ternary liquid-liquid equilibria of trifluorotris(perfluoroethyl)phosphate based ionic liquids + benzothiophene + heptane
• Measurements and prediction of ternary liquid-liquid equilibria for mixtures of IL + sulfur compound + hexadecane
• Separation of thiophene, or benzothiophene from model fuel using glycols. Liquid-liquid phase equilibria and oxidative desulfurization study
• Solvent extraction of aromatic sulfur compounds from n-heptane using the 1-ethyl-3-methylimidazolium tricyanomethanide ionic liquid
• Separation of sulfur compounds from alkanes with 1-alkylcyanopyridinium-based ionic liquids
• Effect of the alkyl side chain of the 1-alkylpiperidinium-based ionic liquids on desulfurization of fuels
• Extraction desulfurization process of fuels with ionic liquids
• Phase equilibria study of binary systems comprising an (ionic liquid + hydrocarbon)
• Liquid-liquid extraction of sulfur compounds from heptane with tricyanomethanide based ionic liquids
• Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K
• Limiting Partition Coefficients of Sulfur-Containing Aromatics in a Biphasic [bmim][MeSO4]-Supercritical CO2 System
• Vapor Liquid Equilibria of Binary and Ternary Systems Containing Carbon Dioxide, Alkane, and Benzothiophene
• Solute Partitioning Between 1-n-Butyl-3-methylimidazolium Trifluoromethanesulfonate Ionic Liquid and Supercritical CO2
• Experimental Densities of Hexane + Benzothiophene Mixtures from (313 to 363) K and up to 20 MPa
• Infinite Dilution Binary Diffusion Coefficients of Hydrotreating Compounds in Tetradecane in the Temperature Range from (310 to 475) K
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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