- InChI
- InChI=1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
- InChI Key
- QEDRUXIMTJVXFL-UHFFFAOYSA-N
- Formula
- C9H12S
- SMILES
- CC(C)c1ccccc1S
- Molecular Weight1
- 152.26
- CAS
- 6262-87-9
- Other Names
-
- 2-Isopropylbenzenethiol
- 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).
- Pvap : Vapor 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 | 0.3504 | Relay (1.0) Calculated Property | |
| ΔfG° | 154.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 19.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.099 | Crippen Calculated Property | |
| McVol | 130.260 | ml/mol | McGowan Calculated Property |
| Pc | 3484.76 | kPa | Joback Calculated Property |
| Inp | 1237.40 | NIST | |
| Tboil | 493.20 | K | NIST |
| Tc | 710.11 | K | Relay (1.0) Calculated Property |
| Tfus | 271.99 | K | Relay (1.0) Calculated Property |
| Vc | 0.445 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [263.72; 337.03] | J/mol×K | [499.40; 737.25] | 
|
| Cp,gas | 263.72 | J/mol×K | 499.40 | Joback Calculated Property |
| Cp,gas | 278.10 | J/mol×K | 539.04 | Joback Calculated Property |
| Cp,gas | 291.56 | J/mol×K | 578.68 | Joback Calculated Property |
| Cp,gas | 304.15 | J/mol×K | 618.33 | Joback Calculated Property |
| Cp,gas | 315.90 | J/mol×K | 657.97 | Joback Calculated Property |
| Cp,gas | 326.85 | J/mol×K | 697.61 | Joback Calculated Property |
| Cp,gas | 337.03 | J/mol×K | 737.25 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [368.02; 524.02] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.46434e+01 | |||
| Coefficient B | -4.15994e+03 | |||
| Coefficient C | -7.82460e+01 | |||
| Temperature range, min. | 368.02 | |||
| Temperature range, max. | 524.02 | |||
| Pvap | 1.33 | kPa | 368.02 | Calculated Property |
| Pvap | 3.00 | kPa | 385.35 | Calculated Property |
| Pvap | 6.18 | kPa | 402.69 | Calculated Property |
| Pvap | 11.84 | kPa | 420.02 | Calculated Property |
| Pvap | 21.31 | kPa | 437.35 | Calculated Property |
| Pvap | 36.33 | kPa | 454.69 | Calculated Property |
| Pvap | 59.09 | kPa | 472.02 | Calculated Property |
| Pvap | 92.25 | kPa | 489.35 | Calculated Property |
| Pvap | 138.92 | kPa | 506.69 | Calculated Property |
| Pvap | 202.64 | kPa | 524.02 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenethiol, o-isopropyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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