- InChI
- InChI=1S/C16H21NO3/c1-17-12-8-13(10-14(17)15(18)9-12)20-16(19)7-11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13?,14+,15?/m0/s1
- InChI Key
- NHJIGOBHFARUPD-FGZQJIAISA-N
- Formula
- C16H21NO3
- SMILES
-
CN1C2CC(OC(=O)Cc3ccccc3)CC1C(O
)C2 - Molecular Weight1
- 275.34
- 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 | 0.6917 | Relay (1.0) Calculated Property | |
| ΔfG° | -81.84 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -466.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 112.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.37 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.368 | Crippen Calculated Property | |
| McVol | 214.110 | ml/mol | McGowan Calculated Property |
| Pc | 1970.43 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2049.00; 2049.00] |
|
|
| Inp | 2049.00 | NIST | |
| Inp | 2049.00 | NIST | |
| Tboil | 638.88 | K | Relay (1.0) Calculated Property |
| Tc | 913.80 | K | Relay (1.0) Calculated Property |
| Tfus | 437.69 | K | Relay (1.0) Calculated Property |
| Vc | 0.784 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Phenylacetoxy-6-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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