![8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-](/cid/99-455-8/8-Azabicyclo-3-2-1-octane-2-carboxylic-acid-3-benzoyloxy-8-methyl-ethyl-ester-1R-exo-exo.png "8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-")
- InChI
- InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3
- InChI Key
- NMPOSNRHZIWLLL-UHFFFAOYSA-N
- Formula
- C18H23NO4
- SMILES
-
CCOC(=O)C1C(OC(=O)c2ccccc2)CC2
CCC1N2C - Molecular Weight1
- 317.38
- CAS
- 529-38-4
- Other Names
-
- [1R-(Exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylateacid
- Cocaethylene
- Ethylbenzoylecgonine
- Homocaine
- thylbenzoylecgonine (cocaethylene)
- 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 | 0.6622 | Relay (1.0) Calculated Property | |
| ΔfG° | -187.23 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -615.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 108.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.258 | Crippen Calculated Property | |
| McVol | 243.860 | ml/mol | McGowan Calculated Property |
| Pc | 1512.98 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2219.00 | NIST | |
| Tboil | 634.24 | K | Relay (1.0) Calculated Property |
| Tc | 903.69 | K | Relay (1.0) Calculated Property |
| Tfus | 384.08 | K | Relay (1.0) Calculated Property |
| Vc | 0.879 | 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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