Chemical Properties of Tetrahydroionone (CAS 60761-23-1)

InChI

InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10,12H,5-9H2,1-4H3

InChI Key

PQCDGQHNORPNBR-UHFFFAOYSA-N

Formula

C13H24O

SMILES

CC(=O)CCC1C(C)CCCC1(C)C

Molecular Weight¹

196.33

CAS

60761-23-1

• 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°	-66.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-395.35	kJ/mol	Joback Calculated Property
ΔfusH°	18.70	kJ/mol	Joback Calculated Property
ΔvapH°	49.94	kJ/mol	Joback Calculated Property
log10WS	-3.71		Crippen Calculated Property
logPoct/wat	3.818		Crippen Calculated Property
McVol	184.740	ml/mol	McGowan Calculated Property
Pc	2030.89	kPa	Joback Calculated Property
Inp	[1427.10; 1427.10]
Inp	1427.10		NIST
Inp	1427.10		NIST
Tboil	561.16	K	Joback Calculated Property
Tc	766.91	K	Joback Calculated Property
Tfus	309.00	K	Joback Calculated Property
Vc	0.699	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[477.29; 587.49]	J/mol×K	[561.16; 766.91]
Cp,gas	477.29	J/mol×K	561.16	Joback Calculated Property
Cp,gas	498.16	J/mol×K	595.45	Joback Calculated Property
Cp,gas	517.90	J/mol×K	629.74	Joback Calculated Property
Cp,gas	536.62	J/mol×K	664.03	Joback Calculated Property
Cp,gas	554.39	J/mol×K	698.33	Joback Calculated Property
Cp,gas	571.32	J/mol×K	732.62	Joback Calculated Property
Cp,gas	587.49	J/mol×K	766.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to Tetrahydroionone.

Sources

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

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