- InChI
- InChI=1S/C9H12S/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
- InChI Key
- IUSDGVJFDZRIBR-UHFFFAOYSA-N
- Formula
- C9H12S
- SMILES
- SCCCc1ccccc1
- Molecular Weight1
- 152.26
- CAS
- 24734-68-7
- Other Names
-
- 1-Propanethiol, 3-phenyl-
- 3-Phenyl-1-propanethiol
- 3-Phenylpropanethiol
- 3-Phenylpropyl mercaptan
- 3-Phenylpropylthiol
- 3-phenylpropane-1-thiol
- «gamma»-Phenylpropyl mercaptan
- «gamma»-Phenylpropyl mercaptan
- 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).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfG° | 166.70 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 45.92 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.64 | kJ/mol | Joback Calculated Property |
| log10WS | -2.76 | Crippen Calculated Property | |
| logPoct/wat | 2.549 | Crippen Calculated Property | |
| McVol | 130.260 | ml/mol | McGowan Calculated Property |
| Pc | 3513.74 | kPa | Joback Calculated Property |
| Tboil | 494.86 | K | Joback Calculated Property |
| Tc | 725.79 | K | Joback Calculated Property |
| Tfus | 254.07 | K | Joback Calculated Property |
| Vc | 0.485 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [263.34; 336.50] | J/mol×K | [494.86; 725.79] | 
|
| Cp,gas | 263.34 | J/mol×K | 494.86 | Joback Calculated Property |
| Cp,gas | 277.73 | J/mol×K | 533.35 | Joback Calculated Property |
| Cp,gas | 291.18 | J/mol×K | 571.84 | Joback Calculated Property |
| Cp,gas | 303.75 | J/mol×K | 610.32 | Joback Calculated Property |
| Cp,gas | 315.46 | J/mol×K | 648.81 | Joback Calculated Property |
| Cp,gas | 326.36 | J/mol×K | 687.30 | Joback Calculated Property |
| Cp,gas | 336.50 | J/mol×K | 725.79 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 382.20 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [374.71; 541.31] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.41756e+01 | |||
| Coefficient B | -4.08257e+03 | |||
| Coefficient C | -8.07430e+01 | |||
| Temperature range, min. | 374.71 | |||
| Temperature range, max. | 541.31 | |||
| Pvap | 1.33 | kPa | 374.71 | Calculated Property |
| Pvap | 3.04 | kPa | 393.22 | Calculated Property |
| Pvap | 6.30 | kPa | 411.73 | Calculated Property |
| Pvap | 12.12 | kPa | 430.24 | Calculated Property |
| Pvap | 21.80 | kPa | 448.75 | Calculated Property |
| Pvap | 37.09 | kPa | 467.27 | Calculated Property |
| Pvap | 60.10 | kPa | 485.78 | Calculated Property |
| Pvap | 93.37 | kPa | 504.29 | Calculated Property |
| Pvap | 139.80 | kPa | 522.80 | Calculated Property |
| Pvap | 202.63 | kPa | 541.31 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenepropanethiol.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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