- InChI
- InChI=1S/C18H29NO5/c1-6-11(4)18(22)23-12-8-13-16(21)17(14(9-12)19(13)5)24-15(20)7-10(2)3/h6,10,12-14,16-17,21H,7-9H2,1-5H3/b11-6+/t12-,13-,14+,16-,17+/m0/s1
- InChI Key
- NQACTVWQBJPZMD-DDMBWBHOSA-N
- Formula
- C18H29NO5
- SMILES
-
CC=C(C)C(=O)OC1CC2C(O)C(OC(=O)
CC(C)C)C(C1)N2C - Molecular Weight1
- 339.43
- 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 | 0.7902 | Relay (... Calculated Property | |
| ΔfG° | -367.80 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -984.54 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 108.98 | kJ/mol | Relay (... Calculated Property |
| IE | 8.46 | eV | Relay (... Calculated Property |
| log10WS | -2.20 | Relay (... Calculated Property | |
| logPoct/wat | 1.660 | Crippen Calculated Property | |
| McVol | 269.190 | ml/mol | McGowan Calculated Property |
| Pc | 1225.76 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2178.00; 2178.00] |
|
|
| Inp | 2178.00 | NIST | |
| Inp | 2178.00 | NIST | |
| Tboil | 612.53 | K | Relay (... Calculated Property |
| Tc | 873.81 | K | Relay (... Calculated Property |
| Tfus | 413.34 | K | Relay (... Calculated Property |
| Vc | 0.974 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3«alpha»-Tigloyloxy-6«beta»-isovaleryloxy-7«beta»-hydroxytropane.
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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