Chemical Properties of Trichothec-9-ene-3-«alpha»,4-«beta»,8-«alpha»,15-tetrol, 12,13-epoxy-, 3,4,15-triacetate,8-isovalerate (CAS 21259-21-2)

InChI

InChI=1S/C26H36O10/c1-13(2)8-20(30)35-18-10-25(11-31-15(4)27)19(9-14(18)3)36-23-21(33-16(5)28)22(34-17(6)29)24(25,7)26(23)12-32-26/h9,13,18-19,21-23H,8,10-12H2,1-7H3

InChI Key

NOTOVTQRFFVBSB-UHFFFAOYSA-N

Formula

C26H36O10

SMILES

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

Molecular Weight¹

508.56

CAS

21259-21-2

Other Names

• Acetyl T-2
• 12,13-Epoxytrichothec-9-ene-3-«alpha»,4-«beta»,8-«alpha»,15-tetrol 3,4,15-triacetate 8-isovalerate
• T-2 Acetate
• Acetyl-T-2-toxin
• T-2 Toxin, acetyl

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1535.33; 1921.02]	J/mol×K	[1174.58; 1439.14]
Cp,gas	1535.33	J/mol×K	1174.58	Joback Calculated Property
Cp,gas	1586.28	J/mol×K	1218.67	Joback Calculated Property
Cp,gas	1641.79	J/mol×K	1262.77	Joback Calculated Property
Cp,gas	1702.44	J/mol×K	1306.86	Joback Calculated Property
Cp,gas	1768.81	J/mol×K	1350.96	Joback Calculated Property
Cp,gas	1841.48	J/mol×K	1395.05	Joback Calculated Property
Cp,gas	1921.02	J/mol×K	1439.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to Trichothec-9-ene-3-«alpha»,4-«beta»,8-«alpha»,15-tetrol, 12,13-epoxy-, 3,4,15-triacetate,8-isovalerate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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