Chemical Properties of 8-Ketoylangenal (CAS 136458-94-1)

InChI

InChI=1S/C15H20O2/c1-8(2)12-11(17)6-15(3)10-5-4-9(7-16)14(15)13(10)12/h4,7-8,10,12-14H,5-6H2,1-3H3

InChI Key

USHAYNWHSSDBMV-UHFFFAOYSA-N

Formula

C15H20O2

SMILES

CC(C)C1C(=O)CC2(C)C3CC=C(C=O)C2C13

Molecular Weight¹

232.32

CAS

136458-94-1

• 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	0.4443		Relay (1.0) Calculated Property
ΔfG°	20.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-230.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.86	kJ/mol	Joback Calculated Property
ΔvapH°	80.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-3.77		Relay (1.0) Calculated Property
logPoct/wat	2.629		Crippen Calculated Property
McVol	188.470	ml/mol	McGowan Calculated Property
Pc	2212.45	kPa	Joback Calculated Property
Inp	[1825.80; 1825.80]
Inp	1825.80		NIST
Inp	1825.80		NIST
Tboil	556.94	K	Relay (1.0) Calculated Property
Tc	850.23	K	Relay (1.0) Calculated Property
Tfus	390.41	K	Relay (1.0) Calculated Property
Vc	0.640	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[567.73; 671.52]	J/mol×K	[678.17; 906.45]
Cp,gas	567.73	J/mol×K	678.17	Joback Calculated Property
Cp,gas	586.89	J/mol×K	716.22	Joback Calculated Property
Cp,gas	605.06	J/mol×K	754.26	Joback Calculated Property
Cp,gas	622.44	J/mol×K	792.31	Joback Calculated Property
Cp,gas	639.18	J/mol×K	830.36	Joback Calculated Property
Cp,gas	655.48	J/mol×K	868.40	Joback Calculated Property
Cp,gas	671.52	J/mol×K	906.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to 8-Ketoylangenal.

Sources

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

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