Chemical Properties of Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate 8-(3-methylbutanoate), (3«alpha»,4«beta»,8«alpha»)-

InChI

InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3

InChI Key

PNKLMTPXERFKEN-UHFFFAOYSA-N

Formula

C22H32O8

SMILES

CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2

Molecular Weight¹

424.49

Other Names

• 12,13-Epoxytrichothec-9-ene-3-«alpha»,4-«beta»,8-«alpha»,15-tetrol 15-acetate 8-isovalerate
• 15-Acetoxy-3,4-dihydroxy-8-(3-methylbutyryloxy)-12,13-epoxy-«delta»9-trichothecene
• HT 2 Toxin
• HT-2
• Mycotoxin HT 2
• NSC 278571
• T-2, Toxin analog
• Toxin HT 2
• Trichothec-9-ene-3«alpha»,4«beta»,8«alpha»,15-tetrol, 12,13-epoxy-, 15-acetate 8-isovalerate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1250.95; 1541.96]	J/mol×K	[1078.90; 1321.68]
Cp,gas	1250.95	J/mol×K	1078.90	Joback Calculated Property
Cp,gas	1289.25	J/mol×K	1119.36	Joback Calculated Property
Cp,gas	1330.98	J/mol×K	1159.83	Joback Calculated Property
Cp,gas	1376.62	J/mol×K	1200.29	Joback Calculated Property
Cp,gas	1426.67	J/mol×K	1240.75	Joback Calculated Property
Cp,gas	1481.62	J/mol×K	1281.22	Joback Calculated Property
Cp,gas	1541.96	J/mol×K	1321.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate 8-(3-methylbutanoate), (3«alpha»,4«beta»,8«alpha»)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
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