- InChI
- InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
- InChI Key
- YQEZLKZALYSWHR-UHFFFAOYSA-N
- Formula
- C13H16ClNO
- SMILES
- CNC1(c2ccccc2Cl)CCCCC1=O
- Molecular Weight1
- 237.72
- CAS
- 100477-72-3
- Other Names
-
- Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, (.+/-.)-
- Cyclohexanone, 2-(o-chlorophenyl)-2-(methylamino)-
- Cyclohexanone, 2-(o-chlorophenyl)-2-(methylamino)-, (.+/-.)-
- CI 581 base
- CLSTA 20
- Ketaject
- Ketalar base
- 2-(o-Chlorophenyl)-2-(methylamino)cyclohexanone
- 2-(Methylamino)-2-(2-chlorophenyl)cyclohexanone
- (.+/-.)-2-(O-Chlorophenyl)-2-(methylamino)cyclohexanone
- (.+/-.)-Ketamine
- dl-Ketamine
- NSC 70151
- 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).
- Inp : Non-polar retention indices.
- 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° | 135.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -117.00 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.82 | kJ/mol | Joback Calculated Property |
| log10WS | -3.59 | Crippen Calculated Property | |
| logPoct/wat | 2.898 | Crippen Calculated Property | |
| McVol | 183.200 | ml/mol | McGowan Calculated Property |
| Pc | 2802.44 | kPa | Joback Calculated Property |
| Inp | [1805.00; 1861.00] |
|
|
| Inp | 1820.00 | NIST | |
| Inp | 1861.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1843.00 | NIST | |
| Inp | 1861.00 | NIST | |
| Tboil | 703.71 | K | Joback Calculated Property |
| Tc | 963.81 | K | Joback Calculated Property |
| Tfus | 457.29 | K | Joback Calculated Property |
| Vc | 0.677 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [496.62; 593.11] | J/mol×K | [703.71; 963.81] |
|
| Cp,gas | 496.62 | J/mol×K | 703.71 | Joback Calculated Property |
| Cp,gas | 514.78 | J/mol×K | 747.06 | Joback Calculated Property |
| Cp,gas | 531.88 | J/mol×K | 790.41 | Joback Calculated Property |
| Cp,gas | 548.08 | J/mol×K | 833.76 | Joback Calculated Property |
| Cp,gas | 563.57 | J/mol×K | 877.11 | Joback Calculated Property |
| Cp,gas | 578.53 | J/mol×K | 920.46 | Joback Calculated Property |
| Cp,gas | 593.11 | J/mol×K | 963.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Ketamine.
Sources
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