- InChI
- InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
- InChI Key
- RMVRSNDYEFQCLF-UHFFFAOYSA-N
- Formula
- C6H6S
- SMILES
- Sc1ccccc1
- Molecular Weight1
- 110.18
- CAS
- 108-98-5
- Other Names
-
- 930-69-8
- Mercaptobenzene
- NSC 6953
- PHENYL MERCAPTANE
- Phenol, thio-
- Phenyl mercaptan
- Phenylthiol
- Rcra waste number P014
- THIOPHENOL
- Thiofenol
- UN 2337
- USAF XR-19
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.2940 | KDB | |
| ΔcH°liquid | -3884.60 ± 0.63 | kJ/mol | NIST |
| ΔfG° | 141.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 112.40 ± 0.88 | kJ/mol | NIST |
| ΔfH°liquid | 63.68 ± 0.84 | kJ/mol | NIST |
| ΔfusH° | 9.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [47.56; 48.70] | kJ/mol |
|
| ΔvapH° | 47.56 | kJ/mol | NIST |
| ΔvapH° | 48.70 | kJ/mol | NIST |
| IE | [8.28; 9.00] | eV |
|
| IE | 8.30 ± 0.01 | eV | NIST |
| IE | 8.30 ± 0.05 | eV | NIST |
| IE | 8.30 | eV | NIST |
| IE | 8.30 | eV | NIST |
| IE | 8.36 | eV | NIST |
| IE | Outlier 9.00 ± 0.10 | eV | NIST |
| IE | 8.28 | eV | NIST |
| IE | 8.32 ± 0.01 | eV | NIST |
| IE | 8.50 | eV | NIST |
| IE | 8.49 | eV | NIST |
| IE | 8.47 | eV | NIST |
| log10WS | [-2.12; -2.12] |
|
|
| log10WS | -2.12 | Aq. Sol... | |
| log10WS | -2.12 | Estimat... | |
| logPoct/wat | 1.975 | Crippen Calculated Property | |
| McVol | 87.990 | ml/mol | McGowan Calculated Property |
| Pc | 4600.00 | kPa | KDB |
| Inp | [933.00; 999.00] |
|
|
| Inp | 999.00 | NIST | |
| Inp | 999.00 | NIST | |
| Inp | 942.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 966.00 | NIST | |
| I | 1491.00 | NIST | |
| S°liquid | [220.10; 222.80] | J/mol×K |
|
| S°liquid | 222.80 | J/mol×K | NIST |
| S°liquid | 220.10 | J/mol×K | NIST |
| Tboil | [441.90; 442.70] | K |
|
| Tboil | 442.30 | K | KDB |
| Tboil | 441.90 | K | NIST |
| Tboil | 442.30 | K | NIST |
| Tboil | 442.60 | K | NIST |
| Tboil | 442.25 ± 0.20 | K | NIST |
| Tboil | 442.70 ± 0.50 | K | NIST |
| Tc | [685.00; 689.50] | K |
|
| Tc | 685.00 | K | KDB |
| Tc | 689.50 | K | NIST |
| Tfus | [249.85; 258.30] | K |
|
| Tfus | 258.00 | K | KDB |
| Tfus | 249.85 | K | Aq. Sol... |
| Tfus | 258.21 ± 0.02 | K | NIST |
| Tfus | 258.30 ± 0.20 | K | NIST |
| Tfus | 258.25 ± 0.15 | K | NIST |
| Ttriple | [258.20; 258.27] | K |
|
| Ttriple | 258.27 | K | KDB |
| Ttriple | 258.27 ± 0.05 | K | NIST |
| Ttriple | 258.20 ± 0.20 | K | NIST |
| Vc | 0.318 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [143.35; 195.71] | J/mol×K | [426.22; 669.16] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 140 150 160 170 180 190 200 500 600 | ||||
| Cp,gas | 143.35 | J/mol×K | 426.22 | Joback Calculated Property |
| Cp,gas | 153.83 | J/mol×K | 466.71 | Joback Calculated Property |
| Cp,gas | 163.56 | J/mol×K | 507.20 | Joback Calculated Property |
| Cp,gas | 172.58 | J/mol×K | 547.69 | Joback Calculated Property |
| Cp,gas | 180.92 | J/mol×K | 588.18 | Joback Calculated Property |
| Cp,gas | 188.62 | J/mol×K | 628.67 | Joback Calculated Property |
| Cp,gas | 195.71 | J/mol×K | 669.16 | Joback Calculated Property |
| Cp,liquid | [173.22; 176.56] | J/mol×K | [298.10; 298.15] |
|
| Cp,liquid | 176.56 | J/mol×K | 298.10 | NIST |
| Cp,liquid | 173.22 | J/mol×K | 298.15 | NIST |
| ΔfusH | [11.45; 11.48] | kJ/mol | [258.20; 258.27] |
|
| ΔfusH | 11.48 | kJ/mol | 258.20 | NIST |
| ΔfusH | 11.48 | kJ/mol | 258.20 | NIST |
| ΔfusH | 11.48 | kJ/mol | 258.20 | NIST |
| ΔfusH | 11.45 | kJ/mol | 258.27 | NIST |
| ΔvapH | [39.93; 48.70] | kJ/mol | [375.00; 442.30] |
|
|
T(K) Enthalpy of vaporization at a given temperature (kJ/mol) 40 42 44 46 48 380 400 420 440 | ||||
| ΔvapH | 48.70 ± 0.20 | kJ/mol | 375.00 | NIST |
| ΔvapH | 43.80 ± 0.10 | kJ/mol | 375.00 | NIST |
| ΔvapH | 44.30 | kJ/mol | 382.00 | NIST |
| ΔvapH | 42.60 ± 0.10 | kJ/mol | 395.00 | NIST |
| ΔvapH | 45.90 | kJ/mol | 402.00 | NIST |
| ΔvapH | 41.80 ± 0.10 | kJ/mol | 407.00 | NIST |
| ΔvapH | 41.30 ± 0.10 | kJ/mol | 417.00 | NIST |
| ΔvapH | 43.10 | kJ/mol | 435.50 | NIST |
| ΔvapH | 40.59 | kJ/mol | 442.30 | KDB |
| ΔvapH | 39.93 | kJ/mol | 442.30 | NIST |
| ΔfusS | [44.32; 44.45] | J/mol×K | [258.20; 258.27] |
|
| ΔfusS | 44.45 | J/mol×K | 258.20 | NIST |
| ΔfusS | 44.32 | J/mol×K | 258.27 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 350.00 | K | 4.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [327.23; 470.54] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.42760e+01 | |||
| Coefficient B | -3.57716e+03 | |||
| Coefficient C | -7.15030e+01 | |||
| Temperature range, min. | 327.23 | |||
| Temperature range, max. | 470.54 | |||
|
T(K) Vapor pressure (kPa) 0 50 100 150 200 350 400 450 | ||||
| Pvap | 1.33 | kPa | 327.23 | Calculated Property |
| Pvap | 3.03 | kPa | 343.15 | Calculated Property |
| Pvap | 6.28 | kPa | 359.08 | Calculated Property |
| Pvap | 12.06 | kPa | 375.00 | Calculated Property |
| Pvap | 21.69 | kPa | 390.92 | Calculated Property |
| Pvap | 36.92 | kPa | 406.85 | Calculated Property |
| Pvap | 59.88 | kPa | 422.77 | Calculated Property |
| Pvap | 93.13 | kPa | 438.69 | Calculated Property |
| Pvap | 139.62 | kPa | 454.62 | Calculated Property |
| Pvap | 202.65 | kPa | 470.54 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenethiol.
Sources
- Crippen Method
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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