Chemical Properties of Citrinin (CAS 518-75-2)

InChI

InChI=1S/C12H12O5/c1-5-6(2)17-4-8-7(5)3-9(13)10(11(8)14)12(15)16/h3-6,14H,1-2H3,(H,15,16)/t5-,6-/m0/s1

InChI Key

UKOIKDGZQBFMQS-WDSKDSINSA-N

Formula

C13H14O5

SMILES

CC1OC=C2C(=CC(=O)C(C(=O)O)=C2O)C1C

Molecular Weight¹

250.25

CAS

518-75-2

Other Names

• 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R-trans)-
• 4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid
• Antimycin
• Citriain
• 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-
• (3R,4S)-4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid
• 3,4-dihydro-8-hydroxy-3,4,5-trimethyl-6H-6-oxobenzo(c)pyran-7-carboxylic acid
• p-Quinomethide tautomer

• 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).
• 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	[510.41; 555.17]	J/mol×K	[854.92; 1069.44]
Cp,gas	510.41	J/mol×K	854.92	Joback Calculated Property
Cp,gas	519.96	J/mol×K	890.67	Joback Calculated Property
Cp,gas	528.67	J/mol×K	926.43	Joback Calculated Property
Cp,gas	536.54	J/mol×K	962.18	Joback Calculated Property
Cp,gas	543.58	J/mol×K	997.93	Joback Calculated Property
Cp,gas	549.79	J/mol×K	1033.69	Joback Calculated Property
Cp,gas	555.17	J/mol×K	1069.44	Joback Calculated Property

Similar Compounds

Find more compounds similar to Citrinin.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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