- InChI
- InChI=1S/C13H23NO3/c1-13(2,16)8-12(15)17-11-6-9-4-5-10(7-11)14(9)3/h9-11,16H,4-8H2,1-3H3/t9-,10+,11?
- InChI Key
- IIOAFINUGUGFFZ-ZACCUICWSA-N
- Formula
- C13H23NO3
- SMILES
- CN1C2CCC1CC(OC(=O)CC(C)(C)O)C2
- Molecular Weight1
- 241.33
- 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 | 0.7362 | Relay (1.0) Calculated Property | |
| ΔfG° | -231.27 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -700.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 89.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.316 | Crippen Calculated Property | |
| McVol | 195.600 | ml/mol | McGowan Calculated Property |
| Pc | 1896.62 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1669.00; 1669.00] |
|
|
| Inp | 1669.00 | NIST | |
| Inp | 1669.00 | NIST | |
| Tboil | 563.61 | K | Relay (1.0) Calculated Property |
| Tc | 816.36 | K | Relay (1.0) Calculated Property |
| Tfus | 397.52 | K | Relay (1.0) Calculated Property |
| Vc | 0.739 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-(Hydroxyisovaleroxy)tropane.
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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