- InChI
- InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
- InChI Key
- KZSNJWFQEVHDMF-SCSAIBSYSA-N
- Formula
- C5H11NO2
- SMILES
- CC(C)C(N)C(=O)O
- Molecular Weight1
- 117.15
- CAS
- 72-18-4
- Other Names
-
- (R)-(-)-valine
- (S)-2-Amino-3-methylbutanoic acid
- (S)-2-Amino-3-methylbutyric acid
- (S)-Valine
- 2-Amino-3-methylbutanoic acid
- 2-Amino-3-methylbutyric acid
- Butanoic acid, 2-amino-3-methyl-
- Butanoic acid, 2-amino-3-methyl-, (S)-
- D-2-amino-3-methylbutanoic acid
- D-2-amino-3-methylbutyric acid
- D-2-aminoisovaleric acid
- D-valine
- L-(+)-«alpha»-Aminoisovaleric acid
- L-Valine
- L-iso-C3H7CH(NH2)COOH
- NSC 76038
- Valine, L-
- butanoic acid, 2-amino-3-methyl-, (R)-
- 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).
- ΔfH°solid : Solid phase 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).
- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6355 | Relay (1.0) Calculated Property | |
| PAff | 910.60 | kJ/mol | NIST |
| BasG | [873.00; 876.70] | kJ/mol |
|
| BasG | 876.70 | kJ/mol | NIST |
| BasG | 873.00 ± 3.00 | kJ/mol | NIST |
| ΔcH°solid | [-2920.10; -2910.70] | kJ/mol |
|
| ΔcH°solid | -2910.70 ± 1.90 | kJ/mol | NIST |
| ΔcH°solid | -2920.10 ± 0.54 | kJ/mol | NIST |
| ΔfH°gas | -482.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-628.90; -618.00] | kJ/mol |
|
| ΔfH°solid | -628.90 ± 1.90 | kJ/mol | NIST |
| ΔfH°solid | -618.00 | kJ/mol | NIST |
| ΔfusH° | 17.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.71 | eV | NIST |
| log10WS | -0.33 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.054 | Crippen Calculated Property | |
| McVol | 98.730 | ml/mol | McGowan Calculated Property |
| Pc | 4238.55 | kPa | Joback Calculated Property |
| S°solid,1 bar | 178.87 | J/mol×K | NIST |
| Tboil | 468.09 | K | Relay (1.0) Calculated Property |
| Tc | 666.70 | K | Relay (1.0) Calculated Property |
| Tfus | 473.35 | K | Relay (1.0) Calculated Property |
| Vc | 0.339 | 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 | [234.91; 285.01] | J/mol×K | [531.16; 742.24] |
|
| Cp,gas | 234.91 | J/mol×K | 531.16 | Joback Calculated Property |
| Cp,gas | 244.58 | J/mol×K | 566.34 | Joback Calculated Property |
| Cp,gas | 253.68 | J/mol×K | 601.52 | Joback Calculated Property |
| Cp,gas | 262.25 | J/mol×K | 636.70 | Joback Calculated Property |
| Cp,gas | 270.32 | J/mol×K | 671.88 | Joback Calculated Property |
| Cp,gas | 277.90 | J/mol×K | 707.06 | Joback Calculated Property |
| Cp,gas | 285.01 | J/mol×K | 742.24 | Joback Calculated Property |
| Cp,solid | [168.50; 168.82] | J/mol×K | [298.15; 298.15] |
|
| Cp,solid | 168.50 | J/mol×K | 298.15 | NIST |
| Cp,solid | 168.82 | J/mol×K | 298.15 | NIST |
| ΔsubH | [163.00; 163.00] | kJ/mol | [455.00; 455.00] |
|
| ΔsubH | 163.00 ± 0.80 | kJ/mol | 455.00 | NIST |
| ΔsubH | 163.00 ± 8.00 | kJ/mol | 455.00 | NIST |
Similar Compounds
Find more compounds similar to Valine.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Thermochemical Characteristics of the Dissolution of d-Valine in Aqueous Solutions of Some Amides at T = 298.15 K
- 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.
Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.