Chemical Properties of Zearalenone (CAS 18695-28-8)

InChI

InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m1/s1

InChI Key

MBMQEIFVQACCCH-QDBLGGKGSA-N

Formula

C18H22O5

SMILES

CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1

Molecular Weight¹

318.36

CAS

18695-28-8

Other Names

• 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, [S-(E)]-
• 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (S)-(-)-
• (S)-Zearalenone
• trans-Zearalenone
• Compound F-2
• FES
• Mycotoxin F 2
• Toxin F2
• 14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione-, [S-(E)]-
• (-)-Zearalenone
• (10S)-Zearalenone
• (S)-(-)-Zearalenone
• 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (3S,11E)-
• 6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-«beta»-resorcylic acid lactone
• Zenone
• [S-(E)]-3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione

• 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	0.8235		Relay (1.0) Calculated Property
ΔfG°	-455.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-869.84	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.05	kJ/mol	Joback Calculated Property
ΔvapH°	133.22	kJ/mol	Relay (1.0) Calculated Property
IE	7.67	eV	Relay (1.0) Calculated Property
log10WS	-3.92		Relay (1.0) Calculated Property
logPoct/wat	3.580		Crippen Calculated Property
McVol	246.310	ml/mol	McGowan Calculated Property
Pc	2829.33	kPa	Joback Calculated Property
Inp	[2867.00; 2867.00]
Inp	2867.00		NIST
Inp	2867.00		NIST
Tboil	708.79	K	Relay (1.0) Calculated Property
Tc	1003.27	K	Relay (1.0) Calculated Property
Tfus	459.46	K	Relay (1.0) Calculated Property
Vc	0.777	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[856.96; 905.60]	J/mol×K	[1011.06; 1296.07]
Cp,gas	856.96	J/mol×K	1011.06	Joback Calculated Property
Cp,gas	870.56	J/mol×K	1058.56	Joback Calculated Property
Cp,gas	881.90	J/mol×K	1106.06	Joback Calculated Property
Cp,gas	891.02	J/mol×K	1153.57	Joback Calculated Property
Cp,gas	897.99	J/mol×K	1201.07	Joback Calculated Property
Cp,gas	902.83	J/mol×K	1248.57	Joback Calculated Property
Cp,gas	905.60	J/mol×K	1296.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to Zearalenone.

Sources

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

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