Chemical Properties of 3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- (CAS 22029-76-1)

InChI

InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+

InChI Key

CNOPDZWOYFOHGN-BQYQJAHWSA-N

Formula

C13H22O

SMILES

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

Molecular Weight¹

194.31

CAS

22029-76-1

Other Names

• 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-ol
• «beta» Ionol
• 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-ol
• But-3-en-2-ol, 4-(2,6,6-trimethyl-1-cyclohexenyl)-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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°	16.17	kJ/mol	Joback Calculated Property
IE	8.35	eV	Relay (1.0) Calculated Property
logPoct/wat	3.450		Crippen Calculated Property
McVol	180.440	ml/mol	McGowan Calculated Property
Inp	[1405.00; 1428.00]
Inp	1406.00		NIST
Inp	1406.00		NIST
Inp	1428.00		NIST
Inp	1405.00		NIST
Inp	1407.00		NIST
Inp	1406.00		NIST
Inp	1428.00		NIST
Inp	1405.00		NIST
Ip	[1939.00; 1968.00]
Ip	1968.00		NIST
Ip	1939.00		NIST
Ip	1968.00		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, 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	[236.03; 633.66]	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			-9.87200e+01
Coefficient B			1.53778e+00
Coefficient C			-1.26760e-03
Coefficient D			4.62200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	236.03	J/mol×K	273.00	Calculated Property
Cp,gas	307.13	J/mol×K	353.78	Calculated Property
Cp,gas	368.09	J/mol×K	434.56	Calculated Property
Cp,gas	420.37	J/mol×K	515.33	Calculated Property
Cp,gas	465.43	J/mol×K	596.11	Calculated Property
Cp,gas	504.74	J/mol×K	676.89	Calculated Property
Cp,gas	539.76	J/mol×K	757.67	Calculated Property
Cp,gas	571.94	J/mol×K	838.44	Calculated Property
Cp,gas	602.76	J/mol×K	919.22	Calculated Property
Cp,gas	633.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.