- InChI
- InChI=1S/C28H44O2/c1-18(2)21-10-13-28(17-29)15-14-26(4)22(24(21)28)6-7-23-25(3)11-9-20(30)16-19(25)8-12-27(23,26)5/h17,19-24,30H,1,6-16H2,2-5H3/t19?,20-,21-,22+,23+,24?,25-,26+,27+,28+/m1/s1
- InChI Key
- HMSBMCRNPXWBSB-WKRZZJMVSA-N
- Formula
- C28H44O2
- SMILES
-
C=C(C)C1CCC2(C=O)CCC3(C)C(CCC4
C5(C)CCC(O)CC5CCC43C)C12 - Molecular Weight1
- 412.65
- ω : Acentric Factor.
- 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).
- 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).
- I : 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 | 0.6482 | Relay (1.0) Calculated Property | |
| ΔfG° | 198.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -520.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 147.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.62 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.568 | Crippen Calculated Property | |
| McVol | 354.220 | ml/mol | McGowan Calculated Property |
| Pc | 1207.31 | kPa | Joback Calculated Property |
| I | 2193.00 | NIST | |
| Tboil | 732.52 | K | Relay (1.0) Calculated Property |
| Tc | 1037.10 | K | Relay (1.0) Calculated Property |
| Tfus | 459.85 | K | Relay (1.0) Calculated Property |
| Vc | 1.267 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1432.34; 1781.81] | J/mol×K | [1014.37; 1254.62] | 
|
| Cp,gas | 1432.34 | J/mol×K | 1014.37 | Joback Calculated Property |
| Cp,gas | 1478.70 | J/mol×K | 1054.41 | Joback Calculated Property |
| Cp,gas | 1528.93 | J/mol×K | 1094.45 | Joback Calculated Property |
| Cp,gas | 1583.70 | J/mol×K | 1134.50 | Joback Calculated Property |
| Cp,gas | 1643.66 | J/mol×K | 1174.54 | Joback Calculated Property |
| Cp,gas | 1709.47 | J/mol×K | 1214.58 | Joback Calculated Property |
| Cp,gas | 1781.81 | J/mol×K | 1254.62 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Betulinal.
Sources
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