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

Benzo[b]thiophene

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
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Physical Properties

Property Value Unit Source
ω 0.2955 ChemSep v8.3 pure component data
ΔcH°solid -4708.21 ± 0.79 kJ/mol NIST
μ 0.63 debye ChemSep v8.3 pure component data
ΔfG° 243.00 kJ/mol ChemSep v8.3 pure component data
ΔfH°gas [137.00; 166.60] kJ/mol Show Hide
ΔfH°gas 137.00 kJ/mol ChemSep v8.3 pure component data
ΔfH°gas 166.28 ± 0.48 kJ/mol NIST
ΔfH°gas 166.60 kJ/mol NIST
ΔfH°solid [100.60; 100.90] kJ/mol Show Hide
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 Show Hide
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 Show Hide
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
Pc 4140.00 kPa ChemSep v8.3 pure component data
Ptriple 0.05 kPa ChemSep v8.3 pure component data
Inp [200.51; 1205.00]   Show Hide
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]   Show Hide
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 Show Hide
Tboil 494.15 K ChemSep v8.3 pure component data
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
Tc 754.00 K ChemSep v8.3 pure component data
Tfus [304.47; 305.15] K Show Hide
Tfus 305.15 K ChemSep v8.3 pure component data
Tfus 304.47 K KDB
Tfus 305.00 K NIST
Tfus 304.49 ± 0.05 K NIST
Ttriple [304.48; 304.50] K Show Hide
Ttriple 304.50 K ChemSep v8.3 pure component data
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
UQi 3.09 ChemSep v8.3 pure component data
URi 4.52 ChemSep v8.3 pure component data
Vc 0.349 m3/kmol ChemSep v8.3 pure component data
Zc 0.2300000 ChemSep v8.3 pure component data

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,solid [163.01; 172.14] J/mol×K [295.86; 298.15] Show Hide
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] Show Hide
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] Show Hide
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] Show Hide
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] Show Hide
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] Show Hide
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] Show Hide
Tboilr 377.20 K 2.70 NIST
Tboilr 377.00 ± 1.00 K 2.70 NIST

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [134.00; 320.53] J/mol×K [300.00; 1500.00] ChemSep v8.3 pure component data Show Hide
EquationY = A + B·((C/T)/sinh(C/T))² + D·((E/T)/cosh(E/T))²
Y is Cp,gas in J/mol×K, T in K
Coefficient A8.73560e+01
Coefficient B2.72390e+02
Coefficient C1.52940e+03
Coefficient D2.21010e+02
Coefficient E6.92940e+02
CommentChemSep eq 107, IdealGasHeatCapacityCp
Temperature range, min.300.00
Temperature range, max.1500.00
Cp,gas 134.00 J/mol×K 300.00 Calculated Property
Cp,gas 184.26 J/mol×K 433.33 Calculated Property
Cp,gas 220.63 J/mol×K 566.67 Calculated Property
Cp,gas 247.23 J/mol×K 700.00 Calculated Property
Cp,gas 267.63 J/mol×K 833.33 Calculated Property
Cp,gas 283.58 J/mol×K 966.67 Calculated Property
Cp,gas 296.15 J/mol×K 1100.00 Calculated Property
Cp,gas 306.13 J/mol×K 1233.33 Calculated Property
Cp,gas 314.10 J/mol×K 1366.67 Calculated Property
Cp,gas 320.53 J/mol×K 1500.00 Calculated Property
Property Value Unit Temperature (K) Source
Cp,liquid [189.67; 245.73] J/mol×K [304.50; 493.05] ChemSep v8.3 pure component data Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,liquid in J/mol×K, T in K
Coefficient A9.91300e+01
Coefficient B2.97330e-01
Coefficient C0.00000e+00
Coefficient D0.00000e+00
Coefficient E0.00000e+00
CommentChemSep eq 100, LiquidHeatCapacityCp
Temperature range, min.304.50
Temperature range, max.493.05
Cp,liquid 189.67 J/mol×K 304.50 Calculated Property
Cp,liquid 195.90 J/mol×K 325.45 Calculated Property
Cp,liquid 202.13 J/mol×K 346.40 Calculated Property
Cp,liquid 208.35 J/mol×K 367.35 Calculated Property
Cp,liquid 214.58 J/mol×K 388.30 Calculated Property
Cp,liquid 220.81 J/mol×K 409.25 Calculated Property
Cp,liquid 227.04 J/mol×K 430.20 Calculated Property
Cp,liquid 233.27 J/mol×K 451.15 Calculated Property
Cp,liquid 239.50 J/mol×K 472.10 Calculated Property
Cp,liquid 245.73 J/mol×K 493.05 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0027127; 0.0002561] Pa×s [304.50; 603.20] ChemSep v8.3 pure component data Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is η in Pa×s, T in K
Coefficient A-1.06760e+01
Coefficient B1.45130e+03
Coefficient C0.00000e+00
Coefficient D0.00000e+00
Coefficient E0.00000e+00
CommentChemSep eq 101, LiquidViscosity
Temperature range, min.304.50
Temperature range, max.603.20
η 0.0027127 Pa×s 304.50 Calculated Property
η 0.0016981 Pa×s 337.69 Calculated Property
η 0.0011559 Pa×s 370.88 Calculated Property
η 0.0008382 Pa×s 404.07 Calculated Property
η 0.0006382 Pa×s 437.26 Calculated Property
η 0.0005050 Pa×s 470.44 Calculated Property
η 0.0004121 Pa×s 503.63 Calculated Property
η 0.0003448 Pa×s 536.82 Calculated Property
η 0.0002946 Pa×s 570.01 Calculated Property
η 0.0002561 Pa×s 603.20 Calculated Property
Property Value Unit Temperature (K) Source
ΔvapH [53.96; 0.00] kJ/mol [304.50; 754.00] ChemSep v8.3 pure component data Show Hide
EquationY = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc
Y is ΔvapH in kJ/mol, T in K
Coefficient A6.55030e+01
Coefficient B3.74700e-01
Coefficient C0.00000e+00
Coefficient D0.00000e+00
Coefficient E0.00000e+00
Critical temperature, Tc (K)7.54000e+02
CommentChemSep eq 106, HeatOfVaporization
Temperature range, min.304.50
Temperature range, max.754.00
ΔvapH 53.96 kJ/mol 304.50 Calculated Property
ΔvapH 51.63 kJ/mol 354.44 Calculated Property
ΔvapH 49.11 kJ/mol 404.39 Calculated Property
ΔvapH 46.36 kJ/mol 454.33 Calculated Property
ΔvapH 43.29 kJ/mol 504.28 Calculated Property
ΔvapH 39.82 kJ/mol 554.22 Calculated Property
ΔvapH 35.75 kJ/mol 604.17 Calculated Property
ΔvapH 30.71 kJ/mol 654.11 Calculated Property
ΔvapH 23.69 kJ/mol 704.06 Calculated Property
ΔvapH 0.00 kJ/mol 754.00 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [1.33; 202.62] kPa [360.98; 509.02] The Yaws Handbook of Vapor Pressure Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.55204e+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; 4155.95] kPa [304.50; 754.00] ChemSep v8.3 pure component data Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is Pvap in kPa, T in K
Coefficient A5.49852e+01
Coefficient B-8.13900e+03
Coefficient C-5.46530e+00
Coefficient D1.91150e-18
Coefficient E6.00000e+00
CommentChemSep eq 101, VaporPressure
Temperature range, min.304.50
Temperature range, max.754.00
Pvap 0.05 kPa 304.50 Calculated Property
Pvap 0.94 kPa 354.44 Calculated Property
Pvap 7.86 kPa 404.39 Calculated Property
Pvap 38.35 kPa 454.33 Calculated Property
Pvap 129.74 kPa 504.28 Calculated Property
Pvap 339.61 kPa 554.22 Calculated Property
Pvap 740.85 kPa 604.17 Calculated Property
Pvap 1420.94 kPa 654.11 Calculated Property
Pvap 2496.64 kPa 704.06 Calculated Property
Pvap 4155.95 kPa 754.00 Calculated Property
Pvap [0.05; 4147.07] kPa [304.50; 754.00] KDB Vapor Pressure Data Show Hide
Equationln(Y) = A + B/T + C·ln(T) + D·T² + E/T²
Y is Pvap in kPa, T in K
Coefficient A8.41625e+01
Coefficient B-9.41664e+03
Coefficient C-9.91030e+00
Coefficient D4.07407e-06
Coefficient E0.00000e+00
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
Property Value Unit Temperature (K) Source
ρl [1202.51; 384.52] kg/m3 [304.50; 754.00] ChemSep v8.3 pure component data Show Hide
EquationY = A / B^(1 + (1 − T/C)^D)
Y is ρl in kg/m3, T in K
Coefficient A9.92329e+01
Coefficient B2.58070e-01
Coefficient C7.54000e+02
Coefficient D3.33040e-01
CommentChemSep eq 105, LiquidDensity
Temperature range, min.304.50
Temperature range, max.754.00
ρl 1202.51 kg/m3 304.50 Calculated Property
ρl 1150.91 kg/m3 354.44 Calculated Property
ρl 1097.32 kg/m3 404.39 Calculated Property
ρl 1041.22 kg/m3 454.33 Calculated Property
ρl 981.87 kg/m3 504.28 Calculated Property
ρl 918.11 kg/m3 554.22 Calculated Property
ρl 847.93 kg/m3 604.17 Calculated Property
ρl 767.33 kg/m3 654.11 Calculated Property
ρl 665.47 kg/m3 704.06 Calculated Property
ρl 384.52 kg/m3 754.00 Calculated Property
Property Value Unit Temperature (K) Source
γ [0.04; 0.00] N/m [304.50; 754.00] ChemSep v8.3 pure component data Show Hide
EquationY = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc
Y is γ in N/m, T in K
Coefficient A8.53600e-02
Coefficient B1.35450e+00
Coefficient C0.00000e+00
Coefficient D0.00000e+00
Coefficient E0.00000e+00
Critical temperature, Tc (K)7.54000e+02
CommentChemSep eq 106, SurfaceTension
Temperature range, min.304.50
Temperature range, max.754.00
γ 0.04 N/m 304.50 Calculated Property
γ 0.04 N/m 354.44 Calculated Property
γ 0.03 N/m 404.39 Calculated Property
γ 0.02 N/m 454.33 Calculated Property
γ 0.02 N/m 504.28 Calculated Property
γ 0.01 N/m 554.22 Calculated Property
γ 0.01 N/m 604.17 Calculated Property
γ 0.01 N/m 654.11 Calculated Property
γ 0.00 N/m 704.06 Calculated Property
γ 0.00 N/m 754.00 Calculated Property
Property Value Unit Temperature (K) Source
λ [0.02; 0.06] W/m×K [493.05; 1000.00] ChemSep v8.3 pure component data Show Hide
EquationY = A·T^B / (1 + C/T + D/T²)
Y is λ in W/m×K, T in K
Coefficient A2.08410e-04
Coefficient B8.91600e-01
Coefficient C7.21370e+02
Coefficient D0.00000e+00
CommentChemSep eq 102, VaporThermalConductivity
Temperature range, min.493.05
Temperature range, max.1000.00
λ 0.02 W/m×K 493.05 Calculated Property
λ 0.02 W/m×K 549.38 Calculated Property
λ 0.03 W/m×K 605.71 Calculated Property
λ 0.03 W/m×K 662.03 Calculated Property
λ 0.04 W/m×K 718.36 Calculated Property
λ 0.04 W/m×K 774.69 Calculated Property
λ 0.04 W/m×K 831.02 Calculated Property
λ 0.05 W/m×K 887.34 Calculated Property
λ 0.05 W/m×K 943.67 Calculated Property
λ 0.06 W/m×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
λ [0.14; 0.10] W/m×K [304.50; 493.05] ChemSep v8.3 pure component data Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is λ in W/m×K, T in K
Coefficient A1.91600e-01
Coefficient B-1.80350e-04
Coefficient C0.00000e+00
Coefficient D0.00000e+00
Coefficient E0.00000e+00
CommentChemSep eq 100, LiquidThermalConductivity
Temperature range, min.304.50
Temperature range, max.493.05
λ 0.14 W/m×K 304.50 Calculated Property
λ 0.13 W/m×K 325.45 Calculated Property
λ 0.13 W/m×K 346.40 Calculated Property
λ 0.13 W/m×K 367.35 Calculated Property
λ 0.12 W/m×K 388.30 Calculated Property
λ 0.12 W/m×K 409.25 Calculated Property
λ 0.11 W/m×K 430.20 Calculated Property
λ 0.11 W/m×K 451.15 Calculated Property
λ 0.11 W/m×K 472.10 Calculated Property
λ 0.10 W/m×K 493.05 Calculated Property

Similar Compounds

Naphtho[2,3-b]thiophene. Anthra(2,3-b)thiophene. Naphtho[2,1-b]thiophene. Phenanthro[2,3-b]thiophene. Phenanthro(2,1-b)thiophene. Anthra(2,1-b)thiophene. Anthro[2,1-b]thiophene. Phenanthro(3,2-b)thiophene. Triphenyleno[2,3-b]thiophene. Phenanthro[3,4-a]dibenzothiophene. Phenanthro(3,4-b)thiophene. Triphenyleno[2,1-b]thiophene. Pyreno[2,1-b]thiophene. Pyreno[2,1]thiophene. Naphtho[1,2-b]thiophene.

Find more compounds similar to Benzo[b]thiophene.

Mixtures

Sources

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