Chemical Properties of 3-hydroxy-5,6-epoxy-«beta»-ionol (CAS 172705-14-5)

InChI

InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,9-10,14-15H,7-8H2,1-4H3/b6-5+

InChI Key

BVNCCXWAZAZQNM-AATRIKPKSA-N

Formula

C13H22O3

SMILES

CC(O)C=CC12OC1(C)CC(O)CC2(C)C

Molecular Weight¹

226.31

CAS

172705-14-5

• 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°	-145.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-491.69	kJ/mol	Joback Calculated Property
ΔfusH°	19.68	kJ/mol	Joback Calculated Property
ΔvapH°	77.90	kJ/mol	Joback Calculated Property
log10WS	-2.73		Crippen Calculated Property
logPoct/wat	1.632		Crippen Calculated Property
McVol	185.620	ml/mol	McGowan Calculated Property
Pc	2838.39	kPa	Joback Calculated Property
Inp	[1685.00; 1723.00]
Inp	1723.00		NIST
Inp	1685.00		NIST
Inp	1723.00		NIST
I	[2767.00; 2776.00]
I	2767.00		NIST
I	2776.00		NIST
I	2768.00		NIST
I	2776.00		NIST
I	2776.00		NIST
I	2776.00		NIST
Tboil	721.00	K	Joback Calculated Property
Tc	919.63	K	Joback Calculated Property
Tfus	459.98	K	Joback Calculated Property
Vc	0.695	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[571.95; 664.82]	J/mol×K	[721.00; 919.63]
Cp,gas	571.95	J/mol×K	721.00	Joback Calculated Property
Cp,gas	586.37	J/mol×K	754.11	Joback Calculated Property
Cp,gas	600.86	J/mol×K	787.21	Joback Calculated Property
Cp,gas	615.69	J/mol×K	820.32	Joback Calculated Property
Cp,gas	631.11	J/mol×K	853.42	Joback Calculated Property
Cp,gas	647.40	J/mol×K	886.53	Joback Calculated Property
Cp,gas	664.82	J/mol×K	919.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-hydroxy-5,6-epoxy-«beta»-ionol.

Sources

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

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