Chemical Properties of Retro-ionone

InChI

InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h8,10H,5-7,9H2,1-4H3/b12-8+

InChI Key

DTATXKHAJFDHQB-XYOKQWHBSA-N

Formula

C13H22O

SMILES

CC(=O)CC=C1C(C)CCCC1(C)C

Molecular Weight¹

194.31

• 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).
• 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
ΔfG°	-13.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-298.98	kJ/mol	Joback Calculated Property
ΔfusH°	17.96	kJ/mol	Joback Calculated Property
ΔvapH°	51.03	kJ/mol	Joback Calculated Property
log10WS	-3.81		Crippen Calculated Property
logPoct/wat	3.738		Crippen Calculated Property
McVol	180.440	ml/mol	McGowan Calculated Property
Pc	2149.31	kPa	Joback Calculated Property
Inp	[1387.00; 1395.00]
Inp	1387.00		NIST
Inp	1395.00		NIST
Inp	1387.00		NIST
Tboil	572.47	K	Joback Calculated Property
Tc	784.82	K	Joback Calculated Property
Tfus	323.60	K	Joback Calculated Property
Vc	0.682	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[457.89; 560.15]	J/mol×K	[572.47; 784.82]
Cp,gas	457.89	J/mol×K	572.47	Joback Calculated Property
Cp,gas	477.29	J/mol×K	607.86	Joback Calculated Property
Cp,gas	495.60	J/mol×K	643.25	Joback Calculated Property
Cp,gas	512.93	J/mol×K	678.65	Joback Calculated Property
Cp,gas	529.40	J/mol×K	714.04	Joback Calculated Property
Cp,gas	545.10	J/mol×K	749.43	Joback Calculated Property
Cp,gas	560.15	J/mol×K	784.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to Retro-ionone.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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