- InChI
- InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2
- InChI Key
- HGMITUYOCPPQLE-UHFFFAOYSA-N
- Formula
- C21H23NO3
- SMILES
-
O=C(OC1CN2CCC1CC2)C(O)(c1ccccc
1)c1ccccc1 - Molecular Weight1
- 337.41
- CAS
- 6581-06-2
- Other Names
-
- BZ
- Benzeneacetic acid, «alpha»-hydroxy-«alpha»-phenyl-, 1-azabicyclo(2.2.2)oct-3-yl ester
- QNB
- RO 2-3308
- Benzilic acid, 3-quinuclidinyl ester
- 1-Azabicyclo(2.2.2)octan-3-ol, benzilate
- 3-Chinuclidylbenzilate
- CS 4030
- EA 2277
- 3-Quinuclidinol benzilate
- 3-Quinuclidinol, benzilate (ester)
- «beta»-Quinuclidinyl benzilate
- 3-Hydroxyquinuclidine benzilate
- 3-Oxyquinuclidine benzilate
- 3-Quinuclidyl benzilate
- Agent BZ
- NSC 173698
- 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 | 0.8414 | Relay (1.0) Calculated Property | |
| ΔfG° | -6.18 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -295.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 110.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.560 | Crippen Calculated Property | |
| McVol | 260.800 | ml/mol | McGowan Calculated Property |
| Pc | 1537.53 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2628.00; 2628.00] |
|
|
| Inp | 2628.00 | NIST | |
| Inp | 2628.00 | NIST | |
| Tboil | 669.28 | K | Relay (1.0) Calculated Property |
| Tc | 1023.05 | K | Relay (1.0) Calculated Property |
| Tfus | 447.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.936 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Quinuclidinyl benzilate.
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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