- InChI
- InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
- InChI Key
- ZFRKQXVRDFCRJG-UHFFFAOYSA-N
- Formula
- C9H9N
- SMILES
- Cc1c[nH]c2ccccc12
- Molecular Weight1
- 131.17
- CAS
- 83-34-1
- Other Names
-
- 1H-Indole, 3-methyl-
- 3-MI
- 3-Methyl-1H-indole
- 3-Methylindole
- 3-Methylindole (skatol)
- 3-methylindole (skatole)
- Indole, 3-methyl- (skatole)
- NSC 122024
- Scatole
- Skatol
- Skatole
- «beta»-Methylindole
- «beta»-Methylindole
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- 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 |
|---|---|---|---|
| ΔsubH° | 90.40 ± 1.90 | kJ/mol | NIST |
| IE | [7.51; 7.54] | eV |
|
| IE | 7.51 ± 0.00 | eV | NIST |
| IE | 7.51 ± 0.00 | eV | NIST |
| IE | 7.54 ± 0.01 | eV | NIST |
| log10WS | [-2.42; -2.42] |
|
|
| log10WS | -2.42 | Aq. Sol... | |
| log10WS | -2.42 | Estimat... | |
| logPoct/wat | 1.994 | Crippen Calculated Property | |
| McVol | 108.730 | ml/mol | McGowan Calculated Property |
| Inp | [236.66; 1427.00] |
|
|
| Inp | 1388.00 | NIST | |
| Inp | 1402.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1399.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1401.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1398.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1399.00 | NIST | |
| Inp | 1351.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1408.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1427.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1401.00 | NIST | |
| Inp | 1362.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1339.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1351.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1409.00 | NIST | |
| Inp | 1402.00 | NIST | |
| Inp | 1420.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Inp | 1365.00 | NIST | |
| Inp | 1365.00 | NIST | |
| Inp | Outlier 237.80 | NIST | |
| Inp | Outlier 239.20 | NIST | |
| Inp | Outlier 236.66 | NIST | |
| Inp | Outlier 237.80 | NIST | |
| Inp | Outlier 237.88 | NIST | |
| I | [2452.00; 2530.00] |
|
|
| I | Outlier 2452.00 | NIST | |
| I | 2516.00 | NIST | |
| I | 2520.00 | NIST | |
| I | 2504.00 | NIST | |
| I | 2489.00 | NIST | |
| I | 2489.00 | NIST | |
| I | 2481.00 | NIST | |
| I | 2486.00 | NIST | |
| I | 2489.00 | NIST | |
| I | 2496.00 | NIST | |
| I | 2468.00 | NIST | |
| I | 2477.00 | NIST | |
| I | 2505.00 | NIST | |
| I | 2492.00 | NIST | |
| I | 2503.00 | NIST | |
| I | 2504.00 | NIST | |
| I | 2514.00 | NIST | |
| I | 2523.00 | NIST | |
| I | 2489.00 | NIST | |
| I | 2484.00 | NIST | |
| I | 2500.00 | NIST | |
| I | 2459.00 | NIST | |
| I | 2490.00 | NIST | |
| I | 2500.00 | NIST | |
| I | Outlier 2530.00 | NIST | |
| I | 2495.00 | NIST | |
| I | 2510.00 | NIST | |
| I | 2484.00 | NIST | |
| I | 2495.00 | NIST | |
| I | 2484.00 | NIST | |
| I | 2484.00 | NIST | |
| I | 2496.00 | NIST | |
| I | 2494.00 | NIST | |
| I | Outlier 2452.00 | NIST | |
| I | 2489.00 | NIST | |
| I | 2468.00 | NIST | |
| Tfus | [368.25; 369.32] | K |
|
| Tfus | 369.32 | K | Aq. Sol... |
| Tfus | 368.25 ± 0.60 | K | NIST |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 83.30 | kJ/mol | 310.50 | NIST |
| ΔvapH | 64.50 | kJ/mol | 454.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 538.70 | K | 101.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.23; 202.63] | kPa | [370.65; 571.62] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.47363e+01 | |||
| Coefficient B | -4.52946e+03 | |||
| Coefficient C | -9.10340e+01 | |||
| Temperature range, min. | 370.65 | |||
| Temperature range, max. | 571.62 | |||
| Pvap | 0.23 | kPa | 370.65 | Calculated Property |
| Pvap | 0.77 | kPa | 392.98 | Calculated Property |
| Pvap | 2.16 | kPa | 415.31 | Calculated Property |
| Pvap | 5.30 | kPa | 437.64 | Calculated Property |
| Pvap | 11.70 | kPa | 459.97 | Calculated Property |
| Pvap | 23.57 | kPa | 482.30 | Calculated Property |
| Pvap | 44.03 | kPa | 504.63 | Calculated Property |
| Pvap | 77.16 | kPa | 526.96 | Calculated Property |
| Pvap | 128.01 | kPa | 549.29 | Calculated Property |
| Pvap | 202.63 | kPa | 571.62 | Calculated Property |
Similar Compounds
Find more compounds similar to Indole, 3-methyl-.
Sources
- Crippen Method
- Combined experimental and computational study of the energetics of methylindoles
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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