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»)- (CAS 26934-87-2)

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

424.48

CAS

26934-87-2

Other Names

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

• 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).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ω	0.8658		Relay (1.0) Calculated Property
ΔfG°	-589.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-1350.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.48	kJ/mol	Joback Calculated Property
ΔvapH°	140.61	kJ/mol	Relay (1.0) Calculated Property
IE	8.75	eV	Relay (1.0) Calculated Property
log10WS	-2.38		Relay (1.0) Calculated Property
logPoct/wat	1.122		Crippen Calculated Property
McVol	311.460	ml/mol	McGowan Calculated Property
Pc	1639.10	kPa	Joback Calculated Property
Inp	[2809.00; 2809.00]
Inp	2809.00		NIST
Inp	2809.00		NIST
Inp	2809.00		NIST
Tboil	663.33	K	Relay (1.0) Calculated Property
Tc	970.96	K	Relay (1.0) Calculated Property
Tfus	438.44	K	Relay (1.0) Calculated Property
Vc	1.165	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1287.12; 1628.70]	J/mol×K	[1114.84; 1367.01]
Cp,gas	1287.12	J/mol×K	1114.84	Joback Calculated Property
Cp,gas	1331.56	J/mol×K	1156.87	Joback Calculated Property
Cp,gas	1380.27	J/mol×K	1198.90	Joback Calculated Property
Cp,gas	1433.79	J/mol×K	1240.92	Joback Calculated Property
Cp,gas	1492.68	J/mol×K	1282.95	Joback Calculated Property
Cp,gas	1557.46	J/mol×K	1324.98	Joback Calculated Property
Cp,gas	1628.70	J/mol×K	1367.01	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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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