![Benzeneacetic acid, «alpha»-methylene-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-](/cid/11-932-4/Benzeneacetic-acid-alpha-methylene-8-methyl-8-azabicyclo-3-2-1-oct-3-yl-ester-endo.png "Benzeneacetic acid, «alpha»-methylene-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-")
- InChI
- InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3
- InChI Key
- WPUIZWXOSDVQJU-UHFFFAOYSA-N
- Formula
- C17H21NO2
- SMILES
-
C=C(C(=O)OC1CC2CCC(C1)N2C)c1cc
ccc1 - Molecular Weight1
- 271.35
- CAS
- 500-55-0
- Other Names
-
- 1-«alpha»-H,5-«alpha»-H-Tropan-3-«alpha»-ol, atropate
- Apoatropin
- Apoatropine
- Atropamin
- Atropamine
- Atropyltropeine
- endo-«alpha»-Methylenebenzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
- Tropic acid, 3-«alpha»-tropanyl ester
- Tropine, atropate
- Apohyoscyamin
- Apohyoscyamine
- Benzeneacetic acid, «alpha»-methylene-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
- 1-«alpha»-5H«alpha»-Tropan-3«alpha»-ol, atropate (ester)
- 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 | 0.6087 | Relay (1.0) Calculated Property | |
| ΔfG° | 94.11 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -217.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 90.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.868 | Crippen Calculated Property | |
| McVol | 218.030 | ml/mol | McGowan Calculated Property |
| Pc | 1818.01 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2028.00; 2105.30] |
|
|
| Inp | 2105.30 | NIST | |
| Inp | 2028.00 | NIST | |
| Inp | 2050.00 | NIST | |
| Inp | 2028.00 | NIST | |
| Tboil | 628.12 | K | Relay (1.0) Calculated Property |
| Tc | 892.30 | K | Relay (1.0) Calculated Property |
| Tfus | 398.29 | K | Relay (1.0) Calculated Property |
| Vc | 0.788 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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