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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	56.65	kJ/mol	Joback Calculated Property
logPoct/wat	1.122		Crippen Calculated Property
McVol	311.460	ml/mol	McGowan Calculated Property
Inp	[2809.00; 2809.00]
Inp	2809.00		NIST
Inp	2809.00		NIST
Inp	2809.00		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	[454.07; 1184.26]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.38098e+02
Coefficient B			3.29080e+00
Coefficient C			-3.10444e-03
Coefficient D			1.23600e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	454.07	J/mol×K	273.00	Calculated Property
Cp,gas	592.29	J/mol×K	353.78	Calculated Property
Cp,gas	707.13	J/mol×K	434.56	Calculated Property
Cp,gas	802.47	J/mol×K	515.33	Calculated Property
Cp,gas	882.24	J/mol×K	596.11	Calculated Property
Cp,gas	950.35	J/mol×K	676.89	Calculated Property
Cp,gas	1010.69	J/mol×K	757.67	Calculated Property
Cp,gas	1067.19	J/mol×K	838.44	Calculated Property
Cp,gas	1123.74	J/mol×K	919.22	Calculated Property
Cp,gas	1184.26	J/mol×K	1000.00	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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