Chemical Properties of 3-Hydroxy-«beta»-damascone (CAS 102488-09-5)

InChI

InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+

InChI Key

NOORESDHJXLGAO-AATRIKPKSA-N

Formula

C13H20O2

SMILES

CC=CC(=O)C1=C(C)C(O)CCC1(C)C

Molecular Weight¹

208.30

CAS

102488-09-5

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	22.37	kJ/mol	Joback Calculated Property
logPoct/wat	2.629		Crippen Calculated Property
McVol	182.010	ml/mol	McGowan Calculated Property
Inp	[1591.00; 1663.00]
Inp	1627.00		NIST
Inp	Outlier 1663.00		NIST
Inp	1591.00		NIST
Inp	1617.00		NIST
Inp	1640.00		NIST
Inp	1618.00		NIST
Inp	1627.00		NIST
Inp	1617.00		NIST
Inp	1618.00		NIST
Ip	[2504.00; 2563.00]
Ip	2537.00		NIST
Ip	2535.00		NIST
Ip	2563.00		NIST
Ip	2537.00		NIST
Ip	2537.00		NIST
Ip	2531.00		NIST
Ip	2532.00		NIST
Ip	2525.00		NIST
Ip	Outlier 2504.00		NIST
Ip	Outlier 2504.00		NIST
Ip	2563.00		NIST
Ip	2537.00		NIST
Ip	2559.00		NIST
Ip	2546.00		NIST
Ip	2535.00		NIST
Ip	2537.00		NIST
Ip	2544.00		NIST
Ip	2535.00		NIST
Ip	2532.00		NIST
Ip	2559.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[239.53; 628.80]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-8.37400e+01
Coefficient B			1.47738e+00
Coefficient C			-1.19030e-03
Coefficient D			4.25460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	239.53	J/mol×K	273.00	Calculated Property
Cp,gas	308.79	J/mol×K	353.78	Calculated Property
Cp,gas	368.40	J/mol×K	434.56	Calculated Property
Cp,gas	419.72	J/mol×K	515.33	Calculated Property
Cp,gas	464.10	J/mol×K	596.11	Calculated Property
Cp,gas	502.86	J/mol×K	676.89	Calculated Property
Cp,gas	537.37	J/mol×K	757.67	Calculated Property
Cp,gas	568.97	J/mol×K	838.44	Calculated Property
Cp,gas	598.99	J/mol×K	919.22	Calculated Property
Cp,gas	628.80	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hydroxy-«beta»-damascone.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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