- InChI
- InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
- InChI Key
- UENWRTRMUIOCKN-UHFFFAOYSA-N
- Formula
- C7H8S
- SMILES
- SCc1ccccc1
- Molecular Weight1
- 124.20
- CAS
- 100-53-8
- Other Names
-
- (Mercaptomethyl)benzene
- Benzyl mercaptan
- Benzylhydrosulfide
- Benzylthiol
- Methanethiol, phenyl-
- NSC 41897
- Phenylmethanethiol
- Phenylmethyl mercaptan
- Thiobenzyl alcohol
- USAF ex-1509
- toluene-«alpha»-thiol
- toluene-«alpha»-thiol
- «alpha»-Mercaptotoluene
- «alpha»-Toluenethiol
- «alpha»-Toluolthiol
- «alpha»-Tolyl mercaptan
- «alpha»-Mercaptotoluene
- «alpha»-Toluenethiol
- «alpha»-Toluolthiol
- «alpha»-Tolyl mercaptan
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas 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).
- 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.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (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 |
|---|---|---|---|
| ΔcH°liquid | [-4544.10; -4536.40] | kJ/mol |
|
| ΔcH°liquid | -4536.40 ± 1.00 | kJ/mol | NIST |
| ΔcH°liquid | -4544.10 ± 2.00 | kJ/mol | NIST |
| ΔfG° | 149.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [87.70; 93.10] | kJ/mol |
|
| ΔfH°gas | 93.10 ± 1.10 | kJ/mol | NIST |
| ΔfH°gas | 87.70 ± 2.00 | kJ/mol | NIST |
| ΔfH°liquid | [36.50; 43.90] | kJ/mol |
|
| ΔfH°liquid | 36.50 ± 1.10 | kJ/mol | NIST |
| ΔfH°liquid | 43.90 ± 2.10 | kJ/mol | NIST |
| ΔfusH° | 11.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [43.80; 56.60] | kJ/mol |
|
| ΔvapH° | 56.60 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 56.60 | kJ/mol | NIST |
| ΔvapH° | 56.60 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 51.00 ± 2.00 | kJ/mol | NIST |
| ΔvapH° | 43.80 | kJ/mol | NIST |
| IE | [8.50; 8.85] | eV |
|
| IE | 8.50 | eV | NIST |
| IE | 8.85 | eV | NIST |
| log10WS | -2.42 | Crippen Calculated Property | |
| logPoct/wat | 2.116 | Crippen Calculated Property | |
| McVol | 102.080 | ml/mol | McGowan Calculated Property |
| Pc | 4474.22 | kPa | Joback Calculated Property |
| Inp | [1067.00; 1104.00] |
|
|
| Inp | 1104.00 | NIST | |
| Inp | 1104.00 | NIST | |
| Inp | 1080.00 | NIST | |
| Inp | 1067.00 | NIST | |
| Inp | 1104.00 | NIST | |
| Inp | 1067.00 | NIST | |
| Inp | 1080.00 | NIST | |
| I | [1615.00; 1631.00] |
|
|
| I | 1615.00 | NIST | |
| I | 1615.00 | NIST | |
| I | 1626.00 | NIST | |
| I | 1631.00 | NIST | |
| I | 1618.00 | NIST | |
| I | 1615.00 | NIST | |
| I | 1631.00 | NIST | |
| Tboil | [467.00; 468.00] | K |
|
| Tboil | 467.70 | K | NIST |
| Tboil | 468.00 | K | NIST |
| Tboil | 467.15 ± 2.00 | K | NIST |
| Tboil | 467.00 ± 3.00 | K | NIST |
| Tboil | 468.00 ± 3.00 | K | NIST |
| Tc | 688.15 | K | Joback Calculated Property |
| Tfus | 231.53 | K | Joback Calculated Property |
| Vc | 0.373 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [181.23; 241.43] | J/mol×K | [449.10; 688.15] |
|
| Cp,gas | 181.23 | J/mol×K | 449.10 | Joback Calculated Property |
| Cp,gas | 193.19 | J/mol×K | 488.94 | Joback Calculated Property |
| Cp,gas | 204.33 | J/mol×K | 528.78 | Joback Calculated Property |
| Cp,gas | 214.68 | J/mol×K | 568.63 | Joback Calculated Property |
| Cp,gas | 224.29 | J/mol×K | 608.47 | Joback Calculated Property |
| Cp,gas | 233.19 | J/mol×K | 648.31 | Joback Calculated Property |
| Cp,gas | 241.43 | J/mol×K | 688.15 | Joback Calculated Property |
| ΔvapH | 47.50 | kJ/mol | 415.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [348.02; 497.18] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.46319e+01 | |||
| Coefficient B | -3.96941e+03 | |||
| Coefficient C | -7.12960e+01 | |||
| Temperature range, min. | 348.02 | |||
| Temperature range, max. | 497.18 | |||
| Pvap | 1.33 | kPa | 348.02 | Calculated Property |
| Pvap | 3.00 | kPa | 364.59 | Calculated Property |
| Pvap | 6.18 | kPa | 381.17 | Calculated Property |
| Pvap | 11.85 | kPa | 397.74 | Calculated Property |
| Pvap | 21.32 | kPa | 414.31 | Calculated Property |
| Pvap | 36.35 | kPa | 430.89 | Calculated Property |
| Pvap | 59.12 | kPa | 447.46 | Calculated Property |
| Pvap | 92.28 | kPa | 464.03 | Calculated Property |
| Pvap | 138.94 | kPa | 480.61 | Calculated Property |
| Pvap | 202.65 | kPa | 497.18 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenemethanethiol.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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