- InChI
- InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17?,18-,19-,20?,21?,22?,23?,24?,25?,26?,27?/m1/s1
- InChI Key
- XYNPYHXGMWJBLV-PQEHJEBQSA-N
- Formula
- C27H45NO2
- SMILES
-
CC1CCC2(NC1)OC1CC3C4CCC5CC(O)C
CC5(C)C4CCC3(C)C1C2C - Molecular Weight1
- 415.65
- CAS
- 77-59-8
- Other Names
-
- Spirosolan-3-ol, (3«beta»,5«alpha»,22«beta»,25S)-
- 5«alpha»-Tomatidan-3«beta»-ol
- Tomatidin
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | 258.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -529.67 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 48.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.02 | kJ/mol | Joback Calculated Property |
| log10WS | -6.69 | Crippen Calculated Property | |
| logPoct/wat | 5.367 | Crippen Calculated Property | |
| McVol | 347.850 | ml/mol | McGowan Calculated Property |
| Pc | 1266.45 | kPa | Joback Calculated Property |
| Inp | 3370.00 | NIST | |
| Tboil | 1027.87 | K | Joback Calculated Property |
| Tc | 1273.00 | K | Joback Calculated Property |
| Tfus | 715.73 | K | Joback Calculated Property |
| Vc | 1.298 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1462.39; 1769.37] | J/mol×K | [1027.87; 1273.00] | 
|
| Cp,gas | 1462.39 | J/mol×K | 1027.87 | Joback Calculated Property |
| Cp,gas | 1505.04 | J/mol×K | 1068.73 | Joback Calculated Property |
| Cp,gas | 1550.34 | J/mol×K | 1109.58 | Joback Calculated Property |
| Cp,gas | 1598.85 | J/mol×K | 1150.44 | Joback Calculated Property |
| Cp,gas | 1651.15 | J/mol×K | 1191.29 | Joback Calculated Property |
| Cp,gas | 1707.80 | J/mol×K | 1232.15 | Joback Calculated Property |
| Cp,gas | 1769.37 | J/mol×K | 1273.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Tomatidine.
Sources
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