- InChI
- InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-/m0/s1
- InChI Key
- BWQSLRZZOVFVHJ-FLTXBFBQSA-N
- Formula
- C15H27NO4
- SMILES
-
CC(C)C(O)(C(=O)OCC1CCN2CCCC12)
C(C)O - Molecular Weight1
- 285.38
- CAS
- 14140-18-2
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (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).
- 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 |
|---|---|---|---|
| ω | 0.8617 | Relay (1.0) Calculated Property | |
| ΔfG° | -352.28 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -810.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 104.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.96 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.79 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.782 | Crippen Calculated Property | |
| McVol | 229.650 | ml/mol | McGowan Calculated Property |
| Pc | 1659.75 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1965.00; 1970.00] |
|
|
| Inp | 1965.00 | NIST | |
| Inp | 1970.00 | NIST | |
| Inp | 1965.00 | NIST | |
| Inp | 1970.00 | NIST | |
| Inp | 1965.00 | NIST | |
| Inp | 1970.00 | NIST | |
| Tboil | 594.74 | K | Relay (1.0) Calculated Property |
| Tc | 862.41 | K | Relay (1.0) Calculated Property |
| Tfus | 396.85 | K | Relay (1.0) Calculated Property |
| Vc | 0.840 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to trachelanthamine.
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
- McGowan Method
- NIST Webbook
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