- InChI
- InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
- InChI Key
- UGJMXCAKCUNAIE-UHFFFAOYSA-N
- Formula
- C9H17NO2
- SMILES
- NCC1(CC(=O)O)CCCCC1
- Molecular Weight1
- 171.24
- Other Names
-
- gabapentin
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- ρs : Solid Density (kg/m3).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 19.94 | kJ/mol | Joback Calculated Property |
| logPoct/wat | 1.370 | Crippen Calculated Property | |
| McVol | 144.230 | ml/mol | McGowan Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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 |
|---|---|---|---|---|
| ρs | 1239.00 | kg/m3 | 293.00 | Thermodynamic and molecular investigation into the solubility, stability and self-assembly of gabapentin anhydrate and hydrate |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [188.35; 522.80] | 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 | -1.09798e+02 | |||
| Coefficient B | 1.38550e+00 | |||
| Coefficient C | -1.19540e-03 | |||
| Coefficient D | 4.42500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 188.35 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 250.34 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 302.85 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 347.29 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 385.06 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 417.56 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 446.18 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 472.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 497.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 522.80 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-(1-(aminomethyl)cyclohexyl)acetic acid.
Mixtures
- Methyl Alcohol + Water + 2-(1-(aminomethyl)cyclohexyl)acetic acid
- Ethanol + Water + 2-(1-(aminomethyl)cyclohexyl)acetic acid
- Methyl Alcohol + 2-(1-(aminomethyl)cyclohexyl)acetic acid
- Water + 2-(1-(aminomethyl)cyclohexyl)acetic acid
- Ethanol + 2-(1-(aminomethyl)cyclohexyl)acetic acid
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
- Thermodynamic and molecular investigation into the solubility, stability and self-assembly of gabapentin anhydrate and hydrate
- Joback Method
- McGowan Method
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