- InChI
- InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+
- InChI Key
- YZFJTFVPCWEPND-QPJJXVBHSA-N
- Formula
- C13H21NO4
- SMILES
-
CC=C(C)C(=O)OC1CC2C(O)C(O)C(C1
)N2C - Molecular Weight1
- 255.31
- CAS
- 526-13-6
- 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 | 0.7147 | Relay (1.0) Calculated Property | |
| ΔfG° | -259.56 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -683.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 112.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.063 | Crippen Calculated Property | |
| McVol | 197.170 | ml/mol | McGowan Calculated Property |
| Pc | 1994.28 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2074.00; 2086.40] |
|
|
| Inp | 2074.00 | NIST | |
| Inp | 2086.40 | NIST | |
| Inp | 2074.00 | NIST | |
| Inp | 2086.40 | NIST | |
| Tboil | 594.32 | K | Relay (1.0) Calculated Property |
| Tc | 857.54 | K | Relay (1.0) Calculated Property |
| Tfus | 449.07 | K | Relay (1.0) Calculated Property |
| Vc | 0.715 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Tigloyloxy-6,7-dihydroxytropane.
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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