Chemical Properties of Pentanoic acid, 3-(3-hydroxy-5,5-dimethyl-1-oxo-2-cyclohexenyl)-4-oxo- (CAS 93647-07-5)

InChI

InChI=1S/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,15H,4-6H2,1-3H3,(H,17,18)

InChI Key

JSHYQFFZRQCDTK-UHFFFAOYSA-N

Formula

C13H18O5

SMILES

CC(=O)C(CC(=O)O)C1=C(O)CC(C)(C)CC1=O

Molecular Weight¹

254.28

CAS

93647-07-5

• 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	0.8175		Relay (... Calculated Property
ΔfG°	-568.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-938.09	kJ/mol	Relay (... Calculated Property
ΔfusH°	22.77	kJ/mol	Joback Calculated Property
ΔvapH°	110.73	kJ/mol	Relay (... Calculated Property
IE	8.76	eV	Relay (... Calculated Property
log10WS	-1.18		Relay (... Calculated Property
logPoct/wat	1.867		Crippen Calculated Property
McVol	195.320	ml/mol	McGowan Calculated Property
Pc	2899.85	kPa	Joback Calculated Property
Inp	[2040.00; 2040.00]
Inp	2040.00		NIST
Inp	2040.00		NIST
Tboil	570.63	K	Relay (... Calculated Property
Tc	845.88	K	Relay (... Calculated Property
Tfus	407.25	K	Relay (... Calculated Property
Vc	0.656	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[619.65; 693.09]	J/mol×K	[885.23; 1097.07]
Cp,gas	619.65	J/mol×K	885.23	Joback Calculated Property
Cp,gas	632.39	J/mol×K	920.54	Joback Calculated Property
Cp,gas	644.83	J/mol×K	955.84	Joback Calculated Property
Cp,gas	657.05	J/mol×K	991.15	Joback Calculated Property
Cp,gas	669.11	J/mol×K	1026.45	Joback Calculated Property
Cp,gas	681.10	J/mol×K	1061.76	Joback Calculated Property
Cp,gas	693.09	J/mol×K	1097.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 3-(3-hydroxy-5,5-dimethyl-1-oxo-2-cyclohexenyl)-4-oxo-.

Sources

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

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