- InChI
- InChI=1S/C17H26N2O3/c1-11(20)22-14-5-6-18-9-12-7-13(16(18)8-14)10-19-15(12)3-2-4-17(19)21/h12-16H,2-10H2,1H3
- InChI Key
- ZFTSMQKTSQDNDJ-UHFFFAOYSA-N
- Formula
- C17H26N2O3
- SMILES
-
CC(=O)OC1CCN2CC3CC(CN4C(=O)CCC
C34)C2C1 - Molecular Weight1
- 306.40
- Other Names
-
- 13-Acetyloxylupanine
- 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 | 0.6152 | Relay (1.0) Calculated Property | |
| ΔfG° | -75.64 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -621.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 113.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.413 | Crippen Calculated Property | |
| McVol | 235.920 | ml/mol | McGowan Calculated Property |
| Pc | 1256.64 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2450.00; 2450.00] |
|
|
| Inp | 2450.00 | NIST | |
| Inp | 2450.00 | NIST | |
| Tboil | 664.53 | K | Relay (1.0) Calculated Property |
| Tc | 938.50 | K | Relay (1.0) Calculated Property |
| Tfus | 440.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.875 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 13a-Acetoxylupanine.
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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