Chemical Properties of 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-3-en-2-one (CAS 1203-08-3)

InChI

InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+

InChI Key

UWWCASOGCPOGJP-BQYQJAHWSA-N

Formula

C13H18O

SMILES

CC(=O)C=CC1=C(C)C=CCC1(C)C

Molecular Weight¹

190.28

CAS

1203-08-3

Other Names

• 3,4-Dehydro-«beta»-ionone
• Dehydro-«beta»-ionone
• 3,4-didehydro-«beta»-ionone
• dehydroionone

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	18.43	kJ/mol	Joback Calculated Property
logPoct/wat	3.434		Crippen Calculated Property
McVol	171.840	ml/mol	McGowan Calculated Property
Inp	[1460.00; 1487.00]
Inp	1485.30		NIST
Inp	1485.00		NIST
Inp	1487.00		NIST
Inp	Outlier 1460.00		NIST
Inp	1485.00		NIST
Inp	1485.30		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	[218.29; 572.17]	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			-8.71900e+01
Coefficient B			1.41388e+00
Coefficient C			-1.20258e-03
Coefficient D			4.48060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	218.29	J/mol×K	273.00	Calculated Property
Cp,gas	282.34	J/mol×K	353.78	Calculated Property
Cp,gas	336.89	J/mol×K	434.56	Calculated Property
Cp,gas	383.38	J/mol×K	515.33	Calculated Property
Cp,gas	423.22	J/mol×K	596.11	Calculated Property
Cp,gas	457.81	J/mol×K	676.89	Calculated Property
Cp,gas	488.59	J/mol×K	757.67	Calculated Property
Cp,gas	516.96	J/mol×K	838.44	Calculated Property
Cp,gas	544.35	J/mol×K	919.22	Calculated Property
Cp,gas	572.17	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-3-en-2-one.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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