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

• 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°	-568.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-879.85	kJ/mol	Joback Calculated Property
ΔfusH°	22.77	kJ/mol	Joback Calculated Property
ΔvapH°	96.14	kJ/mol	Joback Calculated Property
log10WS	-2.01		Crippen 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	885.23	K	Joback Calculated Property
Tc	1097.07	K	Joback Calculated Property
Tfus	568.07	K	Joback Calculated Property
Vc	0.732	m3/kmol	Joback 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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.