- InChI
- InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20?,21?,22?,23?,24-,25?,27?,28?,29?,30?/m1/s1
- InChI Key
- FVWJYYTZTCVBKE-RJBYIQQZSA-N
- Formula
- C30H50O2
- SMILES
-
C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C
5(C)CCC(O)C(C)(C)C5CCC43C)C12 - Molecular Weight1
- 442.72
- CAS
- 473-98-3
- Other Names
-
- 3aH-Cyclopenta[a]chrysene, lup-20(29)-ene-3,28-diol deriv.
- Betulenol
- Betuline
- Betulinol
- Betulol
- Lup-20(29)-ene-3,28-diol, (3«beta»)-
- Lup-20(29)-ene-3«beta»,28-diol
- Lup-20(30)-ene-3«beta»,28-diol
- NSC 4644
- Trochol
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | [52.06; 55.17] | kJ/mol |
|
| ΔfusH° | 52.06 | kJ/mol | Solubilities of betulin in chloroform + methanol mixed solvents at T = (278.2, 288.2, 293.2, 298.2, 308.2 and 313.2) K |
| ΔfusH° | 55.17 | kJ/mol | Experimental solubility for betulin and estrone in various solvents within the temperature range T = (293.2 to 328.2) K |
| logPoct/wat | 6.997 | Crippen Calculated Property | |
| McVol | 386.700 | ml/mol | McGowan Calculated Property |
| Inp | [3760.50; 3760.50] |
|
|
| Inp | 3760.50 | NIST | |
| Inp | 3760.50 | NIST |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1702.08; 2232.37] | J/mol×K | [1099.42; 1346.30] |
|
| Cp,gas | 1702.08 | J/mol×K | 1099.42 | Joback Calculated Property |
| Cp,gas | 1770.10 | J/mol×K | 1140.57 | Joback Calculated Property |
| Cp,gas | 1845.13 | J/mol×K | 1181.71 | Joback Calculated Property |
| Cp,gas | 1928.03 | J/mol×K | 1222.86 | Joback Calculated Property |
| Cp,gas | 2019.64 | J/mol×K | 1264.01 | Joback Calculated Property |
| Cp,gas | 2120.80 | J/mol×K | 1305.16 | Joback Calculated Property |
| Cp,gas | 2232.37 | J/mol×K | 1346.30 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Betulin.
Mixtures
- sodium hydroxide + Betulin + Water
- Betulin + Methyl Alcohol
- Betulin + Trichloromethane
- Betulin + Trichloromethane + Methyl Alcohol
- Betulin + 1-Pentanol
- Betulin + Acetonitrile
- Betulin + Dodecane
- Betulin + Formamide, N,N-dimethyl-
- Betulin + 1-Octanol
- Betulin + Hexadecane
- Betulin + 2-Pyrrolidinone, 1-methyl-
- Betulin + Water
- Betulin + Acetone
- Betulin + Ethanol
- Betulin + Acetone + Water
- Betulin + Ethanol + Water
- 1-Propanol + Betulin
- Betulin + 1-Butanol
- Betulin + 1-Hexanol
- Betulin + Methyl formate
Find more mixtures with Betulin.
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
- Solubilities of betulin in chloroform + methanol mixed solvents at T = (278.2, 288.2, 293.2, 298.2, 308.2 and 313.2) K
- Solubilities of betulin and betulinic acid in sodium hydroxide aqueous solutions of varied mole fraction at temperatures from 283.2 K to 323.2 K
- Experimental solubility for betulin and estrone in various solvents within the temperature range T = (293.2 to 328.2) K
- Solubilities of Betulin in Fourteen Organic Solvents at Different Temperatures
- Experimental Determination of Solubilities of Betulin in Acetone + Water and Ethanol + Water Mixed Solvents at T ) (278.2, 288.2, 298.2, 308.2, and 318.2) K
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.