- InChI
- InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
- InChI Key
- COLNVLDHVKWLRT-MRVPVSSYSA-N
- Formula
- C9H11NO2
- SMILES
- NC(Cc1ccccc1)C(=O)O
- Molecular Weight1
- 165.19
- CAS
- 63-91-2
- Other Names
-
- (-)-Phenylalanine
- (-)-«beta»-Phenylalanine
- (S)-2-Amino-3-phenylpropanoic acid
- (S)-2-Amino-3-phenylpropionic acid
- (S)-Phenylalanine
- (S)-«alpha»-Aminobenzenepropanoic acid
- 3-Phenyl-L-alanine
- 3-Phenylalanine
- Alanine, 3-phenyl-
- Alanine, phenyl-
- Alanine, phenyl-, L-
- Antibiotic FN 1636
- Benzenepropanoic acid, «alpha»-amino-, (S)-
- DL-3-PHENYLALANINE
- DL-PHENYLALANINE
- Hydrocinnamic acid, «alpha»-amino-
- L-Alanine, 3-phenyl-
- L-Alanine, phenyl-
- L-Antibiotic FN 1636
- L-Phenylalanine
- L-«beta»-Phenylalanine
- NSC 79477
- PAL
- Phenyl-«alpha»-alanine
- «alpha»-Amino-«beta»-phenylpropionic acid
- «alpha»-Aminohydrocinnamic acid
- «beta»-Phenyl-L-alanine
- «beta»-Phenyl-«alpha»-alanine
- «beta»-Phenyl-«alpha»-alanine, L-
- «beta»-Phenylalanine
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization 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).
- Pvap : Vapor pressure (kPa).
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- 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 | 0.7043 | Relay (1.0) Calculated Property | |
| PAff | 922.90 | kJ/mol | NIST |
| BasG | 888.90 | kJ/mol | NIST |
| ΔcH°solid | [-4667.40; -4646.30] | kJ/mol |
|
| ΔcH°solid | -4646.30 ± 0.80 | kJ/mol | NIST |
| ΔcH°solid | -4667.40 | kJ/mol | NIST |
| ΔfH°gas | -292.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.53 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.92 | Aq. Solubility Prediction | |
| logPoct/wat | 0.641 | Crippen Calculated Property | |
| McVol | 131.330 | ml/mol | McGowan Calculated Property |
| Pc | 3920.94 | kPa | Joback Calculated Property |
| S°solid,1 bar | 213.64 | J/mol×K | NIST |
| Tboil | 567.57 | K | Relay (1.0) Calculated Property |
| Tc | 794.25 | K | Relay (1.0) Calculated Property |
| Tfus | 495.34 | K | Relay (1.0) Calculated Property |
| Vc | 0.451 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [337.74; 393.74] | J/mol×K | [649.80; 885.80] |
|
| Cp,gas | 337.74 | J/mol×K | 649.80 | Joback Calculated Property |
| Cp,gas | 349.09 | J/mol×K | 689.13 | Joback Calculated Property |
| Cp,gas | 359.56 | J/mol×K | 728.47 | Joback Calculated Property |
| Cp,gas | 369.19 | J/mol×K | 767.80 | Joback Calculated Property |
| Cp,gas | 378.07 | J/mol×K | 807.13 | Joback Calculated Property |
| Cp,gas | 386.23 | J/mol×K | 846.47 | Joback Calculated Property |
| Cp,gas | 393.74 | J/mol×K | 885.80 | Joback Calculated Property |
| Cp,solid | [203.01; 203.10] | J/mol×K | [298.15; 298.15] |
|
| Cp,solid | 203.10 | J/mol×K | 298.15 | NIST |
| Cp,solid | 203.01 | J/mol×K | 298.15 | NIST |
| ΔsubH | [154.00; 154.00] | kJ/mol | [455.00; 455.00] |
|
| ΔsubH | 154.00 ± 0.80 | kJ/mol | 455.00 | NIST |
| ΔsubH | 154.00 ± 8.00 | kJ/mol | 455.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [3.22; 15.21] | kPa | [450.15; 468.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 4.12108e+01 | |||
| Coefficient B | -1.81644e+04 | |||
| Coefficient C | 5.21569e-02 | |||
| Coefficient D | -4.14026e-08 | |||
| Temperature range, min. | 450.15 | |||
| Temperature range, max. | 468.15 | |||
| Pvap | 3.22 | kPa | 450.15 | Calculated Property |
| Pvap | 3.85 | kPa | 452.15 | Calculated Property |
| Pvap | 4.59 | kPa | 454.15 | Calculated Property |
| Pvap | 5.48 | kPa | 456.15 | Calculated Property |
| Pvap | 6.52 | kPa | 458.15 | Calculated Property |
| Pvap | 7.74 | kPa | 460.15 | Calculated Property |
| Pvap | 9.19 | kPa | 462.15 | Calculated Property |
| Pvap | 10.89 | kPa | 464.15 | Calculated Property |
| Pvap | 12.88 | kPa | 466.15 | Calculated Property |
| Pvap | 15.21 | kPa | 468.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenylalanine.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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