- InChI
- InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3
- InChI Key
- TVCXVUHHCUYLGX-UHFFFAOYSA-N
- Formula
- C5H7N
- SMILES
- Cc1ccc[nH]1
- Molecular Weight1
- 81.12
- CAS
- 636-41-9
- Other Names
-
- 2-Methylpyrrole
- 2-methyl-1H-pyrrole
- Pyrrole, 2-methyl-
- «alpha»-Methylpyrrole
- «alpha»-Methylpyrrole
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| IE | [7.78; 8.01] | eV |
|
| IE | 8.01 ± 0.05 | eV | NIST |
| IE | 7.78 ± 0.01 | eV | NIST |
| log10WS | -1.17 | Crippen Calculated Property | |
| logPoct/wat | 0.841 | Crippen Calculated Property | |
| McVol | 71.830 | ml/mol | McGowan Calculated Property |
| Inp | [812.00; 866.00] |
|
|
| Inp | 853.00 | NIST | |
| Inp | 866.00 | NIST | |
| Inp | 850.00 | NIST | |
| Inp | 850.00 | NIST | |
| Inp | 813.00 | NIST | |
| Inp | 847.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 855.00 | NIST | |
| Inp | 843.00 | NIST | |
| Inp | 845.00 | NIST | |
| Inp | 839.00 | NIST | |
| Inp | 837.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 847.00 | NIST | |
| Inp | 843.00 | NIST | |
| Inp | 853.00 | NIST | |
| I | [1537.00; 1590.00] |
|
|
| I | 1562.00 | NIST | |
| I | 1575.00 | NIST | |
| I | 1590.00 | NIST | |
| I | 1566.00 | NIST | |
| I | 1549.00 | NIST | |
| I | 1557.00 | NIST | |
| I | 1551.00 | NIST | |
| I | 1563.00 | NIST | |
| I | 1570.00 | NIST | |
| I | 1537.00 | NIST | |
| I | 1580.00 | NIST | |
| I | 1537.00 | NIST | |
| Tboil | [420.65; 421.15] | K |
|
| Tboil | 421.00 ± 2.00 | K | NIST |
| Tboil | 421.15 ± 2.00 | K | NIST |
| Tboil | 420.65 ± 0.50 | K | NIST |
| Tboil | 421.15 ± 2.00 | K | NIST |
| Tfus | [237.55; 237.55] | K |
|
| Tfus | 237.55 ± 0.30 | K | NIST |
| Tfus | 237.55 ± 0.40 | K | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [314.10; 446.99] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49887e+01 | |||
| Coefficient B | -3.76320e+03 | |||
| Coefficient C | -5.81180e+01 | |||
| Temperature range, min. | 314.10 | |||
| Temperature range, max. | 446.99 | |||
| Pvap | 1.33 | kPa | 314.10 | Calculated Property |
| Pvap | 2.97 | kPa | 328.87 | Calculated Property |
| Pvap | 6.10 | kPa | 343.63 | Calculated Property |
| Pvap | 11.66 | kPa | 358.40 | Calculated Property |
| Pvap | 20.98 | kPa | 373.16 | Calculated Property |
| Pvap | 35.82 | kPa | 387.93 | Calculated Property |
| Pvap | 58.40 | kPa | 402.69 | Calculated Property |
| Pvap | 91.48 | kPa | 417.46 | Calculated Property |
| Pvap | 138.31 | kPa | 432.22 | Calculated Property |
| Pvap | 202.64 | kPa | 446.99 | Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Pyrrole, 2-methyl-.
Sources
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