Chemical Properties of (S,E)-4-Hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-en-1-yl)cyclohex-2-enone (CAS 39763-33-2)

InChI

InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1

InChI Key

JJRYPZMXNLLZFH-GFUIURDCSA-N

Formula

C13H18O3

SMILES

CC(=O)C=CC1(O)C(C)=CC(=O)CC1(C)C

Molecular Weight¹

222.28

CAS

39763-33-2

• 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).
• 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
ΔfG°	-223.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-486.17	kJ/mol	Joback Calculated Property
ΔfusH°	15.97	kJ/mol	Joback Calculated Property
ΔvapH°	70.93	kJ/mol	Joback Calculated Property
log10WS	-2.56		Crippen Calculated Property
logPoct/wat	1.808		Crippen Calculated Property
McVol	183.580	ml/mol	McGowan Calculated Property
Pc	2654.29	kPa	Joback Calculated Property
Inp	[1799.80; 1799.80]
Inp	1799.80		NIST
Inp	1799.80		NIST
Tboil	734.37	K	Joback Calculated Property
Tc	955.11	K	Joback Calculated Property
Tfus	474.38	K	Joback Calculated Property
Vc	0.690	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[525.71; 617.66]	J/mol×K	[734.37; 955.11]
Cp,gas	525.71	J/mol×K	734.37	Joback Calculated Property
Cp,gas	540.92	J/mol×K	771.16	Joback Calculated Property
Cp,gas	555.92	J/mol×K	807.95	Joback Calculated Property
Cp,gas	570.90	J/mol×K	844.74	Joback Calculated Property
Cp,gas	586.06	J/mol×K	881.53	Joback Calculated Property
Cp,gas	601.58	J/mol×K	918.32	Joback Calculated Property
Cp,gas	617.66	J/mol×K	955.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to (S,E)-4-Hydroxy-3,5,5-trimethyl-4-(3-oxobut-1-en-1-yl)cyclohex-2-enone.

Sources

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

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