- InChI
- InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
- InChI Key
- AYXYPKUFHZROOJ-UHFFFAOYSA-N
- Formula
- C8H17NO2
- SMILES
- CC(C)CC(CN)CC(=O)O
- Molecular Weight1
- 159.23
- CAS
- 148553-50-8
- Other Names
-
- (5)-3(aminomethyl)-5-Methyl Hexanoic Acid (Pregabaline Crude)
- (S)-3-(Aminomethyl)-5-methylhexanoic acid
- 3-(Amino methyl)-5-methyl hexanoic acid (racemic)
- Hexanoic acid, 3-(aminomethyl)-5-methyl-, (3S)-
- Lyrica
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -187.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -450.03 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.69 | kJ/mol | Joback Calculated Property |
| log10WS | -1.22 | Crippen Calculated Property | |
| logPoct/wat | 1.082 | Crippen Calculated Property | |
| McVol | 141.000 | ml/mol | McGowan Calculated Property |
| Pc | 3235.66 | kPa | Joback Calculated Property |
| Tboil | 600.14 | K | Joback Calculated Property |
| Tc | 784.87 | K | Joback Calculated Property |
| Tfus | 343.93 | K | Joback Calculated Property |
| Vc | 0.525 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [367.79; 427.96] | J/mol×K | [600.14; 784.87] | 
|
| Cp,gas | 367.79 | J/mol×K | 600.14 | Joback Calculated Property |
| Cp,gas | 379.16 | J/mol×K | 630.93 | Joback Calculated Property |
| Cp,gas | 389.97 | J/mol×K | 661.72 | Joback Calculated Property |
| Cp,gas | 400.23 | J/mol×K | 692.50 | Joback Calculated Property |
| Cp,gas | 409.98 | J/mol×K | 723.29 | Joback Calculated Property |
| Cp,gas | 419.21 | J/mol×K | 754.08 | Joback Calculated Property |
| Cp,gas | 427.96 | J/mol×K | 784.87 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pregabalin.
Mixtures
- Isopropyl Alcohol + Water + Pregabalin
- Methyl Alcohol + Water + Pregabalin
- Water + Pregabalin
- Isopropyl Alcohol + Pregabalin
- Methyl Alcohol + Pregabalin
Sources
- Crippen Method
- Crippen Method
- Solubility of (S)-3-(Aminomethyl)-5-Methylhexanoic Acid in Pure and Binary Solvent Mixtures
- Joback Method
- McGowan Method
- NIST Webbook
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