- InChI
- InChI=1S/C30H35ClN2O2/c1-23(34)35-30(26-8-6-5-7-9-26,27-14-16-28(31)17-15-27)33-20-18-32(19-21-33)22-24-10-12-25(13-11-24)29(2,3)4/h5-17H,18-22H2,1-4H3
- InChI Key
- NQQNLEXZNDYJOJ-UHFFFAOYSA-N
- Formula
- C30H35ClN2O2
- SMILES
-
CC(=O)OC(c1ccccc1)(c1ccc(Cl)cc
1)N1CCN(Cc2ccc(C(C)(C)C)cc2)CC 1 - Molecular Weight1
- 491.06
- 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 | 0.8334 | Relay (1.0) Calculated Property | |
| ΔfG° | 275.34 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -174.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 141.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.37 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.220 | Crippen Calculated Property | |
| McVol | 391.060 | ml/mol | McGowan Calculated Property |
| Pc | 507.60 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1890.00; 1890.00] |
|
|
| Inp | 1890.00 | NIST | |
| Inp | 1890.00 | NIST | |
| Tboil | 747.64 | K | Relay (1.0) Calculated Property |
| Tc | 1065.69 | K | Relay (1.0) Calculated Property |
| Tfus | 375.71 | K | Relay (1.0) Calculated Property |
| Vc | 1.397 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Buclizine M (carbinol), acetylated.
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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