Chemical Properties of 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)- (CAS 25312-34-9)

InChI

InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+

InChI Key

PWDOJWCZWKWKSE-BQYQJAHWSA-N

Formula

C13H22O

SMILES

CC1=CCCC(C)(C)C1C=CC(C)O

Molecular Weight¹

194.31

CAS

25312-34-9

Other Names

• «alpha»-Ionol
• 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-trans-3-buten-2-ol
• alpha-lonol
• 4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-ol, (3E)-
• 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol («alpha»-ionol)
• 4-(2,6,6-Trimethyl)-2-cyclohexen-1-yl-3-buten-2-ol

• 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°	17.63	kJ/mol	Joback Calculated Property
logPoct/wat	3.306		Crippen Calculated Property
McVol	180.440	ml/mol	McGowan Calculated Property
Inp	[1376.00; 1392.00]
Inp	1376.00		NIST
Inp	1387.00		NIST
Inp	1392.00		NIST
Inp	1392.00		NIST
Ip	[1868.00; 1923.00]
Ip	1868.00		NIST
Ip	1923.00		NIST
Ip	1886.00		NIST
Ip	1904.00		NIST
Ip	1902.00		NIST
Ip	1888.00		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	[235.74; 643.36]	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			-1.07080e+02
Coefficient B			1.57078e+00
Coefficient C			-1.27924e-03
Coefficient D			4.58900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	235.74	J/mol×K	273.00	Calculated Property
Cp,gas	308.84	J/mol×K	353.78	Calculated Property
Cp,gas	371.60	J/mol×K	434.56	Calculated Property
Cp,gas	425.47	J/mol×K	515.33	Calculated Property
Cp,gas	471.91	J/mol×K	596.11	Calculated Property
Cp,gas	512.36	J/mol×K	676.89	Calculated Property
Cp,gas	548.29	J/mol×K	757.67	Calculated Property
Cp,gas	581.12	J/mol×K	838.44	Calculated Property
Cp,gas	612.33	J/mol×K	919.22	Calculated Property
Cp,gas	643.36	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

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.
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