- 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-3,28-diol, (3«beta»)-
- Lup-20(29)-ene-3«beta»,28-diol
- Lup-20(29)-ene-3«beta»,28-diol
- Lup-20(30)-ene-3«beta»,28-diol
- Lup-20(30)-ene-3«beta»,28-diol
- NSC 4644
- Trochol
- 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).
- 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 | 0.7683 | Relay (1.0) Calculated Property | |
| ΔfG° | 164.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -570.72 | kJ/mol | Relay (1.0) Calculated Property |
| 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 |
| ΔvapH° | 170.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.997 | Crippen Calculated Property | |
| McVol | 386.700 | ml/mol | McGowan Calculated Property |
| Pc | 1082.06 | kPa | Joback Calculated Property |
| Inp | [3760.50; 3760.50] |
|
|
| Inp | 3760.50 | NIST | |
| Inp | 3760.50 | NIST | |
| Tboil | 726.76 | K | Relay (1.0) Calculated Property |
| Tc | 1055.98 | K | Relay (1.0) Calculated Property |
| Tfus | 482.58 | K | Relay (1.0) Calculated Property |
| Vc | 1.402 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1701.77; 2231.67] | J/mol×K | [1099.22; 1346.06] |
|
| Cp,gas | 1701.77 | J/mol×K | 1099.22 | Joback Calculated Property |
| Cp,gas | 1769.74 | J/mol×K | 1140.36 | Joback Calculated Property |
| Cp,gas | 1844.72 | J/mol×K | 1181.50 | Joback Calculated Property |
| Cp,gas | 1927.56 | J/mol×K | 1222.64 | Joback Calculated Property |
| Cp,gas | 2019.10 | J/mol×K | 1263.78 | Joback Calculated Property |
| Cp,gas | 2120.19 | J/mol×K | 1304.92 | Joback Calculated Property |
| Cp,gas | 2231.67 | J/mol×K | 1346.06 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Betulin.
Mixtures
- 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
- sodium hydroxide + Betulin + Water
- Betulin + Ethanol
- 1-Propanol + Betulin
- Betulin + 1-Butanol
- Betulin + 1-Hexanol
- Betulin + Methyl formate
- Ethyl formate + Betulin
- Betulin + Acetic acid, methyl ester
- Betulin + Ethyl Acetate
Find more mixtures with Betulin.
Sources
- Cheméo Relay (1.0)
- 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.