- InChI
- InChI=1S/C18H23NO4/c1-19-13-5-6-14(19)11-15(10-13)23-18(21)8-4-12-3-7-16(20)17(9-12)22-2/h3-4,7-9,13-15,20H,5-6,10-11H2,1-2H3/b8-4+/t13-,14+,15-
- InChI Key
- RSPBFOSKTPFBGJ-RRJKNOHSSA-N
- Formula
- C18H23NO4
- SMILES
-
COc1cc(C=CC(=O)OC2CC3CCC(C2)N3
C)ccc1O - Molecular Weight1
- 317.38
- 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 | 0.8026 | Relay (... Calculated Property | |
| ΔfG° | -129.30 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -561.89 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 114.08 | kJ/mol | Relay (... Calculated Property |
| IE | 7.56 | eV | Relay (... Calculated Property |
| log10WS | -2.36 | Relay (... Calculated Property | |
| logPoct/wat | 2.582 | Crippen Calculated Property | |
| McVol | 243.860 | ml/mol | McGowan Calculated Property |
| Pc | 2115.61 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 2738.00 | NIST | |
| Tboil | 653.79 | K | Relay (... Calculated Property |
| Tc | 949.30 | K | Relay (... Calculated Property |
| Tfus | 447.39 | K | Relay (... Calculated Property |
| Vc | 0.857 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3«beta»-Feruloyloxytropane.
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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