- InChI
- InChI=1S/C24H34O9/c1-11(2)7-17(27)33-20-12(3)8-16-18(15(20)9-29-13(4)25)23(6)21(31-14(5)26)19(28)22(32-16)24(23)10-30-24/h8,11,15-16,18-22,28H,7,9-10H2,1-6H3
- InChI Key
- SSHHYBPAMCLKRH-UHFFFAOYSA-N
- Formula
- C24H34O9
- SMILES
-
CC(=O)OCC1C(OC(=O)CC(C)C)C(C)=
CC2OC3C(O)C(OC(C)=O)C(C)(C21)C 31CO1 - Molecular Weight1
- 466.52
- CAS
- 21259-20-1
- Other Names
-
- Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-(3-methylbutanoate), (3«alpha»,4«beta»,8«alpha»)-
- Trichothec-9-ene-3«alpha»,4«beta»,8«alpha»,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-isovalerate
- Fusariotoxin T 2
- Insariotoxin
- T 2 Toxin
- Toxin T 2
- Scirpenol, 8-(3-methylbutyryloxy)-diacetoxy-
- 3«alpha»-Hydroxy-4«beta»,15-diacetoxy-8«alpha»(3-methylbutyryloxy)-12,13-epoxy-trichothec-9-ene
- 8-(3-Methylbutyryloxy)diacetoxyscirpenol
- 4«beta»,15-Diacetoxy-8«alpha»-(3-methylbutyryloxy)-3«alpha»-hydroxy-12,13-epoxytrichothec-9-ene
- 8«alpha»-(3-Methylbutyryloxy)-4«beta»,15-diacetoxyscirp-9-en-3«alpha»-ol
- Mycotoxin T 2
- NSC 138780
- (3«alpha»,4«beta»,8«alpha»)-12,13-epoxytrichothec-9-ene-3,4,8,15-tetrol 4,15-diacetate 8-(3-methylbutyrate)
- 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 | 0.8769 | Relay (... Calculated Property | |
| ΔfG° | -672.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1577.99 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 64.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 136.84 | kJ/mol | Relay (... Calculated Property |
| IE | 8.71 | eV | Relay (... Calculated Property |
| log10WS | -2.54 | Relay (... Calculated Property | |
| logPoct/wat | 1.549 | Crippen Calculated Property | |
| McVol | 341.210 | ml/mol | McGowan Calculated Property |
| Pc | 1288.36 | kPa | Joback Calculated Property |
| Inp | 3135.00 | NIST | |
| Tboil | 667.93 | K | Relay (... Calculated Property |
| Tc | 961.91 | K | Relay (... Calculated Property |
| Tfus | 418.17 | K | Relay (... Calculated Property |
| Vc | 1.265 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1379.39; 1635.19] | J/mol×K | [1139.80; 1398.27] | 
|
| Cp,gas | 1379.39 | J/mol×K | 1139.80 | Joback Calculated Property |
| Cp,gas | 1415.02 | J/mol×K | 1182.88 | Joback Calculated Property |
| Cp,gas | 1452.91 | J/mol×K | 1225.96 | Joback Calculated Property |
| Cp,gas | 1493.47 | J/mol×K | 1269.04 | Joback Calculated Property |
| Cp,gas | 1537.10 | J/mol×K | 1312.11 | Joback Calculated Property |
| Cp,gas | 1584.20 | J/mol×K | 1355.19 | Joback Calculated Property |
| Cp,gas | 1635.19 | J/mol×K | 1398.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to T-2 Mycotoxin.
Sources
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