- InChI
- InChI=1S/C12H21NO3/c1-7(2)12(15)16-11-5-8-4-9(14)6-10(11)13(8)3/h7-11,14H,4-6H2,1-3H3/t8-,9?,10+,11?/m0/s1
- InChI Key
- ZCDAAJWACVZEQQ-QPBDYMMBSA-N
- Formula
- C12H21NO3
- SMILES
- CC(C)C(=O)OC1CC2CC(O)CC1N2C
- Molecular Weight1
- 227.30
- 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 | 0.6307 | Relay (1.0) Calculated Property | |
| ΔfG° | -227.14 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -642.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 96.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.32 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.45 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.782 | Crippen Calculated Property | |
| McVol | 181.510 | ml/mol | McGowan Calculated Property |
| Pc | 2076.58 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1591.00 | NIST | |
| Tboil | 561.53 | K | Relay (1.0) Calculated Property |
| Tc | 797.71 | K | Relay (1.0) Calculated Property |
| Tfus | 414.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.679 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hydroxy-6-isobutyryloxytropane.
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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