Chemical Properties of Isoshyobunone

InChI

InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3

InChI Key

YMIHAYABXZORPU-UHFFFAOYSA-N

Formula

C15H24O

SMILES

C=CC1(C)CCC(C(C)C)C(=O)C1=C(C)C

Molecular Weight¹

220.35

• 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.
• 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	0.3673		Relay (1.0) Calculated Property
ΔfG°	86.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-205.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.93	kJ/mol	Joback Calculated Property
ΔvapH°	67.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.51	eV	Relay (1.0) Calculated Property
log10WS	-3.88		Relay (1.0) Calculated Property
logPoct/wat	4.150		Crippen Calculated Property
McVol	204.320	ml/mol	McGowan Calculated Property
Pc	1854.71	kPa	Joback Calculated Property
Inp	[1518.00; 1521.00]
Inp	1521.00		NIST
Inp	1518.00		NIST
I	1880.00		NIST
Tboil	528.24	K	Relay (1.0) Calculated Property
Tc	754.02	K	Relay (1.0) Calculated Property
Tfus	317.14	K	Relay (1.0) Calculated Property
Vc	0.682	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[552.73; 666.10]	J/mol×K	[628.30; 851.27]
Cp,gas	552.73	J/mol×K	628.30	Joback Calculated Property
Cp,gas	574.02	J/mol×K	665.46	Joback Calculated Property
Cp,gas	594.20	J/mol×K	702.62	Joback Calculated Property
Cp,gas	613.39	J/mol×K	739.79	Joback Calculated Property
Cp,gas	631.70	J/mol×K	776.95	Joback Calculated Property
Cp,gas	649.23	J/mol×K	814.11	Joback Calculated Property
Cp,gas	666.10	J/mol×K	851.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isoshyobunone.

Sources

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

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