- InChI
- InChI=1S/C6H11NO3/c1-4(6(9)10-3)7-5(2)8/h4H,1-3H3,(H,7,8)/t4-/m1/s1
- InChI Key
- FQGVVDYNRHNTCK-SCSAIBSYSA-N
- Formula
- C6H11NO3
- SMILES
- COC(=O)C(C)NC(C)=O
- Molecular Weight1
- 145.16
- CAS
- 3619-02-1
- ω : Acentric Factor.
- 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).
- Pc : Critical Pressure (kPa).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4935 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -613.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.09 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | -0.316 | Crippen Calculated Property | |
| McVol | 114.390 | ml/mol | McGowan Calculated Property |
| Pc | 3439.94 | kPa | Joback Calculated Property |
| Tboil | 481.84 | K | Relay (1.0) Calculated Property |
| Tc | 664.81 | K | Relay (1.0) Calculated Property |
| Tfus | 309.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.422 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [165.90; 363.43] | 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 | 2.73100e+01 | |||
| Coefficient B | 5.73160e-01 | |||
| Coefficient C | -2.41100e-04 | |||
| Coefficient D | 4.06000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 165.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 200.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 231.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 259.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 284.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 306.07 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 324.93 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 340.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 353.60 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 363.43 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to L-Alanine, N-acetyl-, methyl ester.
Sources
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