- InChI
- InChI=1S/C10H8O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3
- InChI Key
- VIIIJFZJKFXOGG-UHFFFAOYSA-N
- Formula
- C10H8O2
- SMILES
- Cc1cc2ccccc2oc1=O
- Molecular Weight1
- 160.17
- Other Names
-
- Coumarin, 3-methyl-
- 3-Methylcoumarin
- 3-Methylcumarin
- 3-Methyl-2H-1-benzopyran-2-one
- ω : Acentric Factor.
- ΔfH°gas : Enthalpy of formation 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 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 |
|---|---|---|---|
| ω | 0.4683 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -195.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.37 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.101 | Crippen Calculated Property | |
| McVol | 120.280 | ml/mol | McGowan Calculated Property |
| Pc | 4069.85 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1490.00; 1490.00] |
|
|
| Inp | 1490.00 | NIST | |
| Inp | 1490.00 | NIST | |
| I | [2424.00; 2424.00] |
|
|
| I | 2424.00 | NIST | |
| I | 2424.00 | NIST | |
| I | 2424.00 | NIST | |
| Tboil | 565.70 | K | NIST |
| Tc | 798.12 | K | Relay (1.0) Calculated Property |
| Tfus | 338.90 | K | Relay (1.0) Calculated Property |
| Vc | 0.453 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation 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.
Similar Compounds
Find more compounds similar to 3-METHYLCOUMARIN.
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
- McGowan Method
- NIST Webbook
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.