- InChI
- InChI=1S/C13H21NO2/c1-9(2)6-13(15)16-12-7-10-4-5-11(8-12)14(10)3/h6,10-12H,4-5,7-8H2,1-3H3/t10-,11+,12+
- InChI Key
- PFQFRMFXPJMNJJ-GDNZZTSVSA-N
- Formula
- C13H21NO2
- SMILES
- CC(C)=CC(=O)OC1CC2CCC(C1)N2C
- Molecular Weight1
- 223.31
- 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 | 0.5187 | Relay (... Calculated Property | |
| ΔfG° | -58.70 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -395.99 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 75.84 | kJ/mol | Relay (... Calculated Property |
| IE | 7.87 | eV | Relay (... Calculated Property |
| log10WS | -1.85 | Relay (... Calculated Property | |
| logPoct/wat | 2.121 | Crippen Calculated Property | |
| McVol | 185.430 | ml/mol | McGowan Calculated Property |
| Pc | 2101.27 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1659.00; 1661.00] |
|
|
| Inp | 1659.00 | NIST | |
| Inp | 1661.00 | NIST | |
| Inp | 1661.00 | NIST | |
| Tboil | 550.82 | K | Relay (... Calculated Property |
| Tc | 797.10 | K | Relay (... Calculated Property |
| Tfus | 367.59 | K | Relay (... Calculated Property |
| Vc | 0.669 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3«alpha»-Senecioyloxytropane.
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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