- InChI
- InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
- InChI Key
- FEKWWZCCJDUWLY-UHFFFAOYSA-N
- Formula
- C5H7N
- SMILES
- Cc1cc[nH]c1
- Molecular Weight1
- 81.12
- CAS
- 616-43-3
- Other Names
-
- 3-Methylpyrrole
- 3-methyl-1H-pyrrole
- Pyrrole, 3-methyl-
- 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 | 7.90 ± 0.02 | eV | NIST |
| log10WS | -1.17 | Crippen Calculated Property | |
| logPoct/wat | 0.841 | Crippen Calculated Property | |
| McVol | 71.830 | ml/mol | McGowan Calculated Property |
| Inp | [841.00; 862.00] |
|
|
| Inp | 860.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 862.00 | NIST | |
| Inp | 841.00 | NIST | |
| Inp | 841.00 | NIST | |
| Inp | 860.00 | NIST | |
| I | [1563.00; 1601.00] |
|
|
| I | 1566.00 | NIST | |
| I | 1563.00 | NIST | |
| I | 1569.00 | NIST | |
| I | 1569.00 | NIST | |
| I | 1601.00 | NIST | |
| I | 1601.00 | NIST | |
| Tboil | [416.00; 416.00] | K |
|
| Tboil | 416.00 ± 1.50 | K | NIST |
| Tboil | 416.00 ± 2.00 | K | NIST |
| Tfus | 224.75 ± 0.30 | K | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [310.34; 441.67] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50098e+01 | |||
| Coefficient B | -3.73249e+03 | |||
| Coefficient C | -5.68120e+01 | |||
| Temperature range, min. | 310.34 | |||
| Temperature range, max. | 441.67 | |||
| Pvap | 1.33 | kPa | 310.34 | Calculated Property |
| Pvap | 2.97 | kPa | 324.93 | Calculated Property |
| Pvap | 6.09 | kPa | 339.52 | Calculated Property |
| Pvap | 11.65 | kPa | 354.12 | Calculated Property |
| Pvap | 20.96 | kPa | 368.71 | Calculated Property |
| Pvap | 35.79 | kPa | 383.30 | Calculated Property |
| Pvap | 58.36 | kPa | 397.89 | Calculated Property |
| Pvap | 91.44 | kPa | 412.49 | Calculated Property |
| Pvap | 138.27 | kPa | 427.08 | Calculated Property |
| Pvap | 202.64 | kPa | 441.67 | Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Pyrrole, 3-methyl-.
Sources
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