Chemical Properties of MONOACETOXYSCIRPENOL

MONOACETOXYSCIRPENOL

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
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
  • 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
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ΔfusH° 41.78 kJ/mol Joback Calculated Property
logPoct/wat 0.554 Crippen Calculated Property
McVol 233.570 ml/mol McGowan Calculated Property
Inp [2317.00; 2317.00]   Show Hide
Inp 2317.00 NIST
Inp 2317.00 NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [329.71; 911.00] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-2.63219e+02
Coefficient B2.89116e+00
Coefficient C-2.97924e-03
Coefficient D1.26230e-06
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 329.71 J/mol×K 273.00 Calculated Property
Cp,gas 442.62 J/mol×K 353.78 Calculated Property
Cp,gas 534.14 J/mol×K 434.56 Calculated Property
Cp,gas 608.25 J/mol×K 515.33 Calculated Property
Cp,gas 668.95 J/mol×K 596.11 Calculated Property
Cp,gas 720.24 J/mol×K 676.89 Calculated Property
Cp,gas 766.09 J/mol×K 757.67 Calculated Property
Cp,gas 810.51 J/mol×K 838.44 Calculated Property
Cp,gas 857.48 J/mol×K 919.22 Calculated Property
Cp,gas 911.00 J/mol×K 1000.00 Calculated Property

Similar Compounds

Diacetoxyscirpenol. Scirpentriol. Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate 8-(3-methylbutanoate), (3«alpha»,4«beta»,8«alpha»)-. Verrucarol. T-2 toxin. Neosolaniol. T-2 Tetraol. T-2 Mycotoxin. ACETYL-T-2-TOXIN. Trichothec-9-en-8-one, 4-(acetyloxy)-12,13-epoxy-3,7,15-trihydroxy-, (3«alpha»,4«beta»,7«beta»)-. Deoxynivalenol. Digitoxin. Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL). GA3-13-O-glucoside, permethylated. Ouabain.

Find more compounds similar to MONOACETOXYSCIRPENOL.

Sources

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.