Chemical Properties of (7,7-Dimethyl-1,4-dioxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)acetic acid (CAS 59488-99-2)

InChI

InChI=1S/C13H16O4/c1-13(2)4-3-9(14)8-5-7(6-10(15)16)12(17)11(8)13/h7H,3-6H2,1-2H3,(H,15,16)

InChI Key

UDGQJBVBTOPBIQ-UHFFFAOYSA-N

Formula

C13H16O4

SMILES

CC1(C)CCC(=O)C2=C1C(=O)C(CC(=O)O)C2

Molecular Weight¹

236.26

CAS

59488-99-2

• 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	0.7257		Relay (... Calculated Property
ΔfG°	-361.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-701.20	kJ/mol	Relay (... Calculated Property
ΔfusH°	18.25	kJ/mol	Joback Calculated Property
ΔvapH°	103.06	kJ/mol	Relay (... Calculated Property
IE	9.12	eV	Relay (... Calculated Property
log10WS	-1.90		Relay (... Calculated Property
logPoct/wat	1.736		Crippen Calculated Property
McVol	178.590	ml/mol	McGowan Calculated Property
Pc	2906.11	kPa	Joback Calculated Property
Inp	[1977.00; 1977.00]
Inp	1977.00		NIST
Inp	1977.00		NIST
Tboil	575.33	K	Relay (... Calculated Property
Tc	852.56	K	Relay (... Calculated Property
Tfus	446.79	K	Relay (... Calculated Property
Vc	0.615	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[562.23; 645.85]	J/mol×K	[814.18; 1043.64]
Cp,gas	562.23	J/mol×K	814.18	Joback Calculated Property
Cp,gas	577.17	J/mol×K	852.42	Joback Calculated Property
Cp,gas	591.58	J/mol×K	890.67	Joback Calculated Property
Cp,gas	605.56	J/mol×K	928.91	Joback Calculated Property
Cp,gas	619.20	J/mol×K	967.15	Joback Calculated Property
Cp,gas	632.60	J/mol×K	1005.40	Joback Calculated Property
Cp,gas	645.85	J/mol×K	1043.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to (7,7-Dimethyl-1,4-dioxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)acetic acid.

Sources

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

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