- InChI
- InChI=1S/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3
- InChI Key
- IRXDUBNENLKYTC-UHFFFAOYSA-N
- Formula
- C17H24O6
- SMILES
-
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(
O)C2(C)C12CO2 - Molecular Weight1
- 324.37
- CAS
- 2623-22-5
- Other Names
-
- (3«alpha»)-12,13-Epoxytrichothec-9-ene-3,4,15-triol 15-acetate
- Trichothec-9-ene-3«alpha»,4«beta»,15-triol, 12,13-epoxy-, 15-acetate
- Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 15-acetate, (3«alpha»,4«beta»)-
- 15-Acetoxyscirpenol
- Deacetylanguidin
- 15-MAS
- Monoacetoxyscirpenol
- 15-Acetoxyscirpen-3,4-diol
- 15-Acetylscirpenetriol
- 15-Mono-O-acetylscirpenol
- 15-O-Acetylscirpenetriol
- 4-Deacetylanguidin
- NSC 267030
- Scirp-9-ene-3«alpha»,4«beta»,15-triol, 12,13-epoxy-, 15-acetate
- 15-Acetoxyscripenol
- 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° | -388.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -897.58 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 40.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.54 | kJ/mol | Joback Calculated Property |
| log10WS | -2.01 | Crippen Calculated Property | |
| logPoct/wat | 0.554 | Crippen Calculated Property | |
| McVol | 233.570 | ml/mol | McGowan Calculated Property |
| Pc | 2472.73 | kPa | Joback Calculated Property |
| Inp | 2317.00 | NIST | |
| Tboil | 929.26 | K | Joback Calculated Property |
| Tc | 1147.78 | K | Joback Calculated Property |
| Tfus | 665.27 | K | Joback Calculated Property |
| Vc | 0.880 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [862.22; 1040.77] | J/mol×K | [929.26; 1147.78] | 
|
| Cp,gas | 862.22 | J/mol×K | 929.26 | Joback Calculated Property |
| Cp,gas | 886.17 | J/mol×K | 965.68 | Joback Calculated Property |
| Cp,gas | 911.95 | J/mol×K | 1002.10 | Joback Calculated Property |
| Cp,gas | 939.94 | J/mol×K | 1038.52 | Joback Calculated Property |
| Cp,gas | 970.50 | J/mol×K | 1074.94 | Joback Calculated Property |
| Cp,gas | 1003.99 | J/mol×K | 1111.36 | Joback Calculated Property |
| Cp,gas | 1040.77 | J/mol×K | 1147.78 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Desacetylanguidine.
Sources
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