- InChI
- InChI=1S/C13H13NO4/c1-8(15)18-10-5-3-9(4-6-10)13(2)7-11(16)14-12(13)17/h3-6H,7H2,1-2H3,(H,14,16,17)
- InChI Key
- DGEYRUVEGABFCW-UHFFFAOYSA-N
- Formula
- C13H13NO4
- SMILES
-
CC(=O)Oc1ccc(C2(C)CC(=O)NC2=O)
cc1 - Molecular Weight1
- 247.25
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -641.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.916 | Crippen Calculated Property | |
| McVol | 179.970 | ml/mol | McGowan Calculated Property |
| Inp | [2120.00; 2120.00] |
|
|
| Inp | 2120.00 | NIST | |
| Inp | 2120.00 | NIST | |
| Tboil | 602.83 | K | Relay (1.0) Calculated Property |
| Tfus | 413.85 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [526.12; 610.77] | J/mol×K | [786.63; 1050.54] |
|
| Cp,gas | 526.12 | J/mol×K | 786.63 | Joback Calculated Property |
| Cp,gas | 542.38 | J/mol×K | 830.61 | Joback Calculated Property |
| Cp,gas | 557.67 | J/mol×K | 874.60 | Joback Calculated Property |
| Cp,gas | 572.07 | J/mol×K | 918.58 | Joback Calculated Property |
| Cp,gas | 585.66 | J/mol×K | 962.57 | Joback Calculated Property |
| Cp,gas | 598.54 | J/mol×K | 1006.55 | Joback Calculated Property |
| Cp,gas | 610.77 | J/mol×K | 1050.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Mesuximide, M (nor-HO-) isomer 1, AC.
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
- Joback 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.
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