- InChI
- InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
- InChI Key
- BLRHMMGNCXNXJL-UHFFFAOYSA-N
- Formula
- C9H9N
- SMILES
- Cn1ccc2ccccc21
- Molecular Weight1
- 131.18
- CAS
- 603-76-9
- Other Names
-
- 1-Methyl-1H-indole
- 1-Methylindole (N-)
- 1-methylindole
- N-Methylindole
- indole, 1-methyl-
- indole, N-methyl-
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- 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.
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfH°gas | 157.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 62.20 ± 1.60 | kJ/mol | NIST |
| IE | [7.40; 7.74] | eV |
|
| IE | 7.40 ± 0.00 | eV | NIST |
| IE | 7.48 ± 0.01 | eV | NIST |
| IE | 7.74 ± 0.03 | eV | NIST |
| IE | 7.71 | eV | NIST |
| logPoct/wat | 2.178 | Crippen Calculated Property | |
| McVol | 108.730 | ml/mol | McGowan Calculated Property |
| Inp | [216.62; 1301.00] |
|
|
| Inp | 1269.00 | NIST | |
| Inp | 1269.00 | NIST | |
| Inp | 1270.00 | NIST | |
| Inp | 1277.00 | NIST | |
| Inp | 1285.00 | NIST | |
| Inp | 1301.00 | NIST | |
| Inp | 1298.20 | NIST | |
| Inp | 1273.00 | NIST | |
| Inp | 216.62 | NIST | |
| Inp | 216.90 | NIST | |
| Inp | 1298.20 | NIST | |
| Inp | 216.62 | NIST | |
| I | [1996.00; 2016.00] |
|
|
| I | 1996.00 | NIST | |
| I | 2016.00 | NIST | |
| Tfus | 276.50 | K | Vapour pressures of 1-methyl derivatives of benzimidazole, pyrazole and indole. The energy of the intermolecular hydrogen bond N-H...N |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [345.70; 406.20] | K | [0.30; 3.50] |
|
| Tboilr | 345.70 | K | 0.30 | NIST |
| Tboilr | 406.20 | K | 3.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [381.32; 576.50] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.29907e+01 | |||
| Coefficient B | -3.78996e+03 | |||
| Coefficient C | -8.29720e+01 | |||
| Temperature range, min. | 381.32 | |||
| Temperature range, max. | 576.50 | |||
| Pvap | 1.33 | kPa | 381.32 | Calculated Property |
| Pvap | 3.15 | kPa | 403.01 | Calculated Property |
| Pvap | 6.69 | kPa | 424.69 | Calculated Property |
| Pvap | 12.96 | kPa | 446.38 | Calculated Property |
| Pvap | 23.31 | kPa | 468.07 | Calculated Property |
| Pvap | 39.40 | kPa | 489.75 | Calculated Property |
| Pvap | 63.14 | kPa | 511.44 | Calculated Property |
| Pvap | 96.69 | kPa | 533.13 | Calculated Property |
| Pvap | 142.37 | kPa | 554.81 | Calculated Property |
| Pvap | 202.64 | kPa | 576.50 | Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Indole, 1-methyl-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Combined experimental and computational study of the energetics of methylindoles
- Vapour pressures of 1-methyl derivatives of benzimidazole, pyrazole and indole. The energy of the intermolecular hydrogen bond N-H...N
- Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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