- InChI
- InChI=1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
- InChI Key
- QZZBJCFNHPYNKO-UHFFFAOYSA-N
- Formula
- C8H10S
- SMILES
- CC(S)c1ccccc1
- Molecular Weight1
- 138.24
- Other Names
-
- 1-Phenylethyl mercaptane
- ω : Acentric Factor.
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- Inp : Non-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 |
|---|---|---|---|
| ω | 0.3443 | Relay (1.0) Calculated Property | |
| ΔfG° | 155.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 48.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.62 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.677 | Crippen Calculated Property | |
| McVol | 116.170 | ml/mol | McGowan Calculated Property |
| Pc | 3990.60 | kPa | Joback Calculated Property |
| Inp | [1160.00; 1160.00] |
|
|
| Inp | 1160.00 | NIST | |
| Inp | 1160.00 | NIST | |
| Tboil | 459.24 | K | Relay (1.0) Calculated Property |
| Tc | 694.87 | K | Relay (1.0) Calculated Property |
| Tfus | 231.32 | K | Relay (1.0) Calculated Property |
| Vc | 0.404 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [138.40; 339.44] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -2.50800e+01 | |||
| Coefficient B | 7.18120e-01 | |||
| Coefficient C | -4.68200e-04 | |||
| Coefficient D | 1.14600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 138.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 175.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.97 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 236.34 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 260.90 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 282.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 300.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 315.43 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 328.43 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 339.44 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Phenylethanethiol.
Sources
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