- InChI
- InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
- InChI Key
- BHNHHSOHWZKFOX-UHFFFAOYSA-N
- Formula
- C9H9N
- SMILES
- Cc1cc2ccccc2[nH]1
- Molecular Weight1
- 131.17
- CAS
- 95-20-5
- Other Names
-
- 2-Methyl-1H-indole
- 2-Methylindole
- Indole, 2-methyl-
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔsubH° | 88.70 ± 2.40 | kJ/mol | NIST |
| IE | [7.44; 7.67] | eV |
|
| IE | 7.67 ± 0.00 | eV | NIST |
| IE | 7.67 ± 0.00 | eV | NIST |
| IE | 7.44 ± 0.01 | eV | NIST |
| log10WS | -2.97 | Crippen Calculated Property | |
| logPoct/wat | 1.994 | Crippen Calculated Property | |
| McVol | 108.730 | ml/mol | McGowan Calculated Property |
| Inp | [234.59; 1400.00] |
|
|
| Inp | 1385.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1373.00 | NIST | |
| Inp | 234.59 | NIST | |
| Inp | 240.10 | NIST | |
| Inp | 237.42 | NIST | |
| Inp | 1373.00 | NIST | |
| I | 2425.00 | NIST | |
| Tboil | [543.00; 545.20] | K |
|
| Tboil | 545.20 | K | NIST |
| Tboil | 543.00 ± 4.00 | K | NIST |
| Ttriple | 331.97 | K | Thermod... |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 15.72 | kJ/mol | 329.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [409.32; 578.57] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.47095e+01 | |||
| Coefficient B | -4.56624e+03 | |||
| Coefficient C | -9.27020e+01 | |||
| Temperature range, min. | 409.32 | |||
| Temperature range, max. | 578.57 | |||
| Pvap | 1.33 | kPa | 409.32 | Calculated Property |
| Pvap | 2.99 | kPa | 428.13 | Calculated Property |
| Pvap | 6.16 | kPa | 446.93 | Calculated Property |
| Pvap | 11.81 | kPa | 465.74 | Calculated Property |
| Pvap | 21.25 | kPa | 484.54 | Calculated Property |
| Pvap | 36.23 | kPa | 503.35 | Calculated Property |
| Pvap | 58.96 | kPa | 522.15 | Calculated Property |
| Pvap | 92.10 | kPa | 540.96 | Calculated Property |
| Pvap | 138.80 | kPa | 559.76 | Calculated Property |
| Pvap | 202.64 | kPa | 578.57 | Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Indole, 2-methyl-.
Sources
- Crippen Method
- Crippen Method
- Combined experimental and computational study of the energetics of methylindoles
- Thermodynamic properties of 2-methylindole: Experimental and computational results for gas-phase entropy and enthalpy of formation
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.