- InChI
- InChI=1S/C12H21NO3/c1-4-11(14)13-8-7-12(15)16-9-5-6-10(2)3/h4,10H,1,5-9H2,2-3H3,(H,13,14)
- InChI Key
- LGODNLCNMQBMAP-UHFFFAOYSA-N
- Formula
- C12H21NO3
- SMILES
- C=CC(=O)NCCC(=O)OCCCC(C)C
- Molecular Weight1
- 227.30
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -643.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.73 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.658 | Crippen Calculated Property | |
| McVol | 194.630 | ml/mol | McGowan Calculated Property |
| Inp | 1739.00 | NIST | |
| Tboil | 559.06 | K | Relay (1.0) Calculated Property |
| Tc | 748.00 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [516.63; 592.67] | J/mol×K | [632.66; 815.96] | 
|
| Cp,gas | 516.63 | J/mol×K | 632.66 | Joback Calculated Property |
| Cp,gas | 531.15 | J/mol×K | 663.21 | Joback Calculated Property |
| Cp,gas | 544.90 | J/mol×K | 693.76 | Joback Calculated Property |
| Cp,gas | 557.91 | J/mol×K | 724.31 | Joback Calculated Property |
| Cp,gas | 570.20 | J/mol×K | 754.86 | Joback Calculated Property |
| Cp,gas | 581.78 | J/mol×K | 785.41 | Joback Calculated Property |
| Cp,gas | 592.67 | J/mol×K | 815.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to .beta.-Alanine, N-acryloyl-, isohexyl 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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