Chemical Properties of 6-Oxo-isoambroxide (CAS 220766-80-3)

InChI

InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)12-6-9-18-16(12,4)10-11(17)13(14)15/h12-13H,5-10H2,1-4H3

InChI Key

ZXHGUBJSXANHMV-UHFFFAOYSA-N

Formula

C16H26O2

SMILES

CC1(C)CCCC2(C)C1C(=O)CC1(C)OCCC12

Molecular Weight¹

250.38

CAS

220766-80-3

• 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	0.4387		Relay (1.0) Calculated Property
ΔfG°	-22.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-469.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.94	kJ/mol	Joback Calculated Property
ΔvapH°	76.09	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-3.22		Relay (1.0) Calculated Property
logPoct/wat	3.587		Crippen Calculated Property
McVol	211.160	ml/mol	McGowan Calculated Property
Pc	2125.60	kPa	Joback Calculated Property
Inp	[1824.00; 1855.30]
Inp	1824.00		NIST
Inp	1855.30		NIST
I	2528.00		NIST
Tboil	580.39	K	Relay (1.0) Calculated Property
Tc	836.32	K	Relay (1.0) Calculated Property
Tfus	407.95	K	Relay (1.0) Calculated Property
Vc	0.757	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[657.19; 805.34]	J/mol×K	[688.93; 940.93]
Cp,gas	657.19	J/mol×K	688.93	Joback Calculated Property
Cp,gas	682.03	J/mol×K	730.93	Joback Calculated Property
Cp,gas	706.17	J/mol×K	772.93	Joback Calculated Property
Cp,gas	730.10	J/mol×K	814.93	Joback Calculated Property
Cp,gas	754.28	J/mol×K	856.93	Joback Calculated Property
Cp,gas	779.20	J/mol×K	898.93	Joback Calculated Property
Cp,gas	805.34	J/mol×K	940.93	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Oxo-isoambroxide.

Sources

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

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