- InChI
- InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14?,15?,16-/m1/s1
- InChI Key
- WTQYWNWRJNXDEG-BLJPBYAASA-N
- Formula
- C17H23NO4
- SMILES
-
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC
1C(O)C2 - Molecular Weight1
- 305.37
- CAS
- 52646-91-0
- Other Names
-
- 6-Hydroxyhyoscyamine
- 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 | 0.8440 | Relay (... Calculated Property | |
| ΔfG° | -181.25 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -646.42 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 122.99 | kJ/mol | Relay (... Calculated Property |
| IE | 8.19 | eV | Relay (... Calculated Property |
| log10WS | -1.48 | Relay (... Calculated Property | |
| logPoct/wat | 0.902 | Crippen Calculated Property | |
| McVol | 234.070 | ml/mol | McGowan Calculated Property |
| Pc | 1760.45 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2308.00; 2355.00] |
|
|
| Inp | 2308.00 | NIST | |
| Inp | 2355.00 | NIST | |
| Tboil | 660.83 | K | Relay (... Calculated Property |
| Tc | 970.28 | K | Relay (... Calculated Property |
| Tfus | 462.95 | K | Relay (... Calculated Property |
| Vc | 0.844 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 6«beta»-Hydroxyhyoscyamine.
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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