- InChI
- InChI=1S/C15H21NO4/c1-11(2)10-20-14(17)9-16(3)15(18)12-6-5-7-13(8-12)19-4/h5-8,11H,9-10H2,1-4H3
- InChI Key
- YTVHSWYUFFFHJE-UHFFFAOYSA-N
- Formula
- C15H21NO4
- SMILES
-
COc1cccc(C(=O)N(C)CC(=O)OCC(C)
C)c1 - Molecular Weight1
- 279.34
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -634.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.33 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.966 | Crippen Calculated Property | |
| McVol | 223.310 | ml/mol | McGowan Calculated Property |
| Inp | 2177.00 | NIST | |
| Tboil | 623.57 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [316.84; 725.82] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.55420e+01 | |||
| Coefficient B | 1.27428e+00 | |||
| Coefficient C | -6.47860e-04 | |||
| Coefficient D | 8.38600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 316.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 388.98 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 453.83 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 511.65 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 562.70 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 607.26 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 645.59 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 677.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 704.60 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 725.82 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Sarcosine, N-(3-methoxybenzoyl)-, isobutyl ester.
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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