- InChI
- InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3
- InChI Key
- AUGQEEXBDZWUJY-UHFFFAOYSA-N
- Formula
- C19H26O7
- SMILES
-
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(
OC(C)=O)C2(C)C12CO2 - Molecular Weight1
- 366.41
- CAS
- 2270-40-8
- Other Names
-
- Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 4,15-diacetate, (3«alpha»,4«beta»)-
- Anguidin
- Anguidine
- ANG 66
- MM 4462
- Spiro(2,5-methano-1-benzoxepin-10,2'-oxirane)-5a(6H)-methanol, 2,3,4,5,7,9a-hexahydro-3,4-dihydroxy-5,8-dimethyl-, 4,5a-diacetate
- Trichothec-9-ene-3«alpha»,4«beta»,15-triol, 12,13-epoxy-, 4,15-diacetate
- Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 4,15-diacetate
- Trichothec-9-ene, 12,13-epoxy-4«beta»,15-diazetoxy-3«alpha»-hydroxy-
- 4«beta»,15-Diacetoxy-3«alpha»-hydroxy-12,13-epoxytrichothec-9-ene
- 4,15-Diacetoxyscirpen-3-ol
- DAS
- Diazetoxyskirpenol
- NSC-141537
- Trichothec-9-ene, 12,13-epoxy-4-«beta»,15-diacetoxy-3-«alpha»-hydroxy-
- 4,15-Diacetoxyscirp-9-en-3-ol
- 4,15-Diacetoxyscirpenol
- 4,15-Di-O-acetylscirpenol
- Scirp-9-ene-3«alpha»,4«beta»,15-triol, 4,15-diacetate
- Scirpenetriol 4,15-diacetate
- 12,13-epoxytrichothec-9-ene-3«alpha»,4«beta»,15-triol 4,15-diacetate
- 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° | -468.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1031.43 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 44.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.47 | kJ/mol | Joback Calculated Property |
| log10WS | -2.45 | Crippen Calculated Property | |
| logPoct/wat | 1.125 | Crippen Calculated Property | |
| McVol | 263.320 | ml/mol | McGowan Calculated Property |
| Pc | 1977.07 | kPa | Joback Calculated Property |
| Inp | [2421.00; 2426.00] |
|
|
| Inp | 2426.00 | NIST | |
| Inp | 2421.00 | NIST | |
| Tboil | 959.13 | K | Joback Calculated Property |
| Tc | 1186.01 | K | Joback Calculated Property |
| Tfus | 699.15 | K | Joback Calculated Property |
| Vc | 0.998 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [972.87; 1174.96] | J/mol×K | [959.13; 1186.01] |
|
| Cp,gas | 972.87 | J/mol×K | 959.13 | Joback Calculated Property |
| Cp,gas | 1000.15 | J/mol×K | 996.94 | Joback Calculated Property |
| Cp,gas | 1029.47 | J/mol×K | 1034.76 | Joback Calculated Property |
| Cp,gas | 1061.22 | J/mol×K | 1072.57 | Joback Calculated Property |
| Cp,gas | 1095.79 | J/mol×K | 1110.38 | Joback Calculated Property |
| Cp,gas | 1133.57 | J/mol×K | 1148.19 | Joback Calculated Property |
| Cp,gas | 1174.96 | J/mol×K | 1186.01 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diacetoxyscirpenol.
Sources
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