Chemical Properties of theaspirone

InChI

InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3

InChI Key

AXQMCYYCOKLZPP-UHFFFAOYSA-N

Formula

C13H20O2

SMILES

CC1=CC(=O)CC(C)(C)C12CCC(C)O2

Molecular Weight¹

208.30

• 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 : 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	0.3893		Relay (1.0) Calculated Property
ΔfG°	-75.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-355.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.09	kJ/mol	Joback Calculated Property
ΔvapH°	65.46	kJ/mol	Relay (1.0) Calculated Property
IE	8.65	eV	Relay (1.0) Calculated Property
log10WS	-1.36		Relay (1.0) Calculated Property
logPoct/wat	2.869		Crippen Calculated Property
McVol	175.450	ml/mol	McGowan Calculated Property
Pc	2495.01	kPa	Joback Calculated Property
I	[2128.00; 2128.00]
I	2128.00		NIST
I	2128.00		NIST
Tboil	542.95	K	Relay (1.0) Calculated Property
Tc	759.96	K	Relay (1.0) Calculated Property
Tfus	330.89	K	Relay (1.0) Calculated Property
Vc	0.611	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[487.52; 600.58]	J/mol×K	[622.12; 866.82]
Cp,gas	487.52	J/mol×K	622.12	Joback Calculated Property
Cp,gas	508.16	J/mol×K	662.90	Joback Calculated Property
Cp,gas	527.73	J/mol×K	703.69	Joback Calculated Property
Cp,gas	546.49	J/mol×K	744.47	Joback Calculated Property
Cp,gas	564.71	J/mol×K	785.25	Joback Calculated Property
Cp,gas	582.66	J/mol×K	826.03	Joback Calculated Property
Cp,gas	600.58	J/mol×K	866.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to theaspirone.

Sources

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

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