Chemical Properties of (1S )-1-hydroxy-1-[(4'S )-4'-isopropenyl-1-cyclohexen-1-yl]-2-propanone (S)

InChI

InChI=1S/C12H18O2/c1-8(2)10-4-6-11(7-5-10)12(14)9(3)13/h6,10,12,14H,1,4-5,7H2,2-3H3/t10-,12-/m1/s1

InChI Key

GALFHOWVRBFAIM-ZYHUDNBSSA-N

Formula

C12H18O2

SMILES

C=C(C)C1CC=C(C(O)C(C)=O)CC1

Molecular Weight¹

194.27

• 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.
• 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
ΔfG°	-93.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-344.83	kJ/mol	Joback Calculated Property
ΔfusH°	19.08	kJ/mol	Joback Calculated Property
ΔvapH°	66.14	kJ/mol	Joback Calculated Property
log10WS	-2.86		Crippen Calculated Property
logPoct/wat	2.239		Crippen Calculated Property
McVol	167.920	ml/mol	McGowan Calculated Property
Pc	2673.54	kPa	Joback Calculated Property
Inp	[1502.00; 1502.00]
Inp	1502.00		NIST
Inp	1502.00		NIST
I	[2197.00; 2197.00]
I	2197.00		NIST
I	2197.00		NIST
Tboil	639.82	K	Joback Calculated Property
Tc	841.74	K	Joback Calculated Property
Tfus	325.69	K	Joback Calculated Property
Vc	0.627	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[449.81; 526.73]	J/mol×K	[639.82; 841.74]
Cp,gas	449.81	J/mol×K	639.82	Joback Calculated Property
Cp,gas	464.72	J/mol×K	673.47	Joback Calculated Property
Cp,gas	478.75	J/mol×K	707.13	Joback Calculated Property
Cp,gas	491.93	J/mol×K	740.78	Joback Calculated Property
Cp,gas	504.30	J/mol×K	774.43	Joback Calculated Property
Cp,gas	515.89	J/mol×K	808.09	Joback Calculated Property
Cp,gas	526.73	J/mol×K	841.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to (1S )-1-hydroxy-1-[(4'S )-4'-isopropenyl-1-cyclohexen-1-yl]-2-propanone (S).

Sources

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

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