- InChI
- InChI=1S/C20H23NO3/c1-21-14-8-13-18(15-21)24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,23H,8,13-15H2,1H3
- InChI Key
- ZBEILXWHVSVDBN-UHFFFAOYSA-N
- Formula
- C20H23NO3
- SMILES
-
CN1CCCC(OC(=O)C(O)(c2ccccc2)c2
ccccc2)C1 - Molecular Weight1
- 325.40
- CAS
- 3321-80-0
- Other Names
-
- Benzilic acid, 1-methyl-3-piperidyl ester
- JB 336
- N-Methyl-3-piperidyl benzilate
- 1-Methyl-3-piperidyl benzilate
- 1-Methyl-3-piperidyl benzylate
- 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).
- 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 | 0.8308 | Relay (1.0) Calculated Property | |
| ΔfG° | -21.68 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -327.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 103.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.00 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.560 | Crippen Calculated Property | |
| McVol | 257.570 | ml/mol | McGowan Calculated Property |
| Pc | 1543.13 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 652.10 | K | Relay (1.0) Calculated Property |
| Tc | 956.28 | K | Relay (1.0) Calculated Property |
| Tfus | 367.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.921 | 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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