- InChI
- InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9?,11-,12?,13?,14?,15?/m1/s1
- InChI Key
- LINOMUASTDIRTM-WHNKEALZSA-N
- Formula
- C15H20O6
- SMILES
-
CC1=CC2OC3C(O)CC(C)(C34CO4)C2(
CO)C(O)C1=O - Molecular Weight1
- 296.32
- CAS
- 51481-10-8
- Other Names
-
- Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3«alpha»,7«alpha»)-
- Vomitoxin
- Spiro[2,5-methano-1-benzoxepin-10,2'-oxirane], trichothec-9-en-8-one deriv.
- 12,13-Epoxy-3«alpha»,7«alpha»,15-trihydroxy-9-trichothecen-8-one
- 4-Deoxynivalenol
- 3«alpha»,7«alpha»,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one
- 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° | -430.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -901.43 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.86 | kJ/mol | Joback Calculated Property |
| log10WS | -0.86 | Crippen Calculated Property | |
| logPoct/wat | -0.838 | Crippen Calculated Property | |
| McVol | 205.390 | ml/mol | McGowan Calculated Property |
| Pc | 3310.55 | kPa | Joback Calculated Property |
| Inp | [2287.00; 2323.00] |
|
|
| Inp | 2323.00 | NIST | |
| Inp | 2287.00 | NIST | |
| Inp | 2323.00 | NIST | |
| Inp | 2323.00 | NIST | |
| Tboil | 967.21 | K | Joback Calculated Property |
| Tc | 1189.59 | K | Joback Calculated Property |
| Tfus | 699.61 | K | Joback Calculated Property |
| Vc | 0.770 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [795.54; 987.27] | J/mol×K | [967.21; 1189.59] |
|
| Cp,gas | 795.54 | J/mol×K | 967.21 | Joback Calculated Property |
| Cp,gas | 820.50 | J/mol×K | 1004.27 | Joback Calculated Property |
| Cp,gas | 847.78 | J/mol×K | 1041.34 | Joback Calculated Property |
| Cp,gas | 877.72 | J/mol×K | 1078.40 | Joback Calculated Property |
| Cp,gas | 910.71 | J/mol×K | 1115.46 | Joback Calculated Property |
| Cp,gas | 947.11 | J/mol×K | 1152.53 | Joback Calculated Property |
| Cp,gas | 987.27 | J/mol×K | 1189.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Deoxynivalenol.
Sources
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