Chemical Properties of Bergamotol, Z-«alpha»-trans- (CAS 88034-74-6)

InChI

InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-

InChI Key

JGINTSAQGRHGMG-WZUFQYTHSA-N

Formula

C15H24O

SMILES

CC(=CCCC1(C)C2CC=C(C)C1C2)CO

Molecular Weight¹

220.35

CAS

88034-74-6

Other Names

• 5-(2,6-Dimethylbicyclo[3.1.1]hept-2-en-6-yl)-2-methyl-2-penten-1-ol-, [1S-[1a,5a,6a(Z)]]-
• «alpha»-trans-Bergamotenol
• (Z)-«alpha»-trans-Bergamotol
• (Z,E)- «alpha»-Bergamotol
• (Z)-trans- «alpha»-Bergamotol
• trans-(Z)-«alpha»-Bergamotol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	27.36	kJ/mol	Joback Calculated Property
ΔvapH°	95.74	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
logPoct/wat	3.698		Crippen Calculated Property
McVol	197.760	ml/mol	McGowan Calculated Property
Inp	[1654.00; 1714.00]
Inp	1700.00		NIST
Inp	1708.00		NIST
Inp	1697.00		NIST
Inp	1694.00		NIST
Inp	1707.00		NIST
Inp	Outlier 1654.00		NIST
Inp	1707.00		NIST
Inp	1714.00		NIST
Inp	1703.00		NIST
Inp	1694.00		NIST
Inp	1690.00		NIST
Inp	1702.00		NIST
Inp	1692.00		NIST
Inp	1690.00		NIST
Inp	1697.00		NIST
Inp	1700.00		NIST
I	2328.00		NIST
Tboil	577.53	K	Relay (1.0) Calculated Property
Tfus	299.28	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[566.15; 656.88]	J/mol×K	[656.28; 851.05]
Cp,gas	566.15	J/mol×K	656.28	Joback Calculated Property
Cp,gas	582.77	J/mol×K	688.74	Joback Calculated Property
Cp,gas	598.62	J/mol×K	721.20	Joback Calculated Property
Cp,gas	613.83	J/mol×K	753.67	Joback Calculated Property
Cp,gas	628.52	J/mol×K	786.13	Joback Calculated Property
Cp,gas	642.83	J/mol×K	818.59	Joback Calculated Property
Cp,gas	656.88	J/mol×K	851.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bergamotol, Z-«alpha»-trans-.

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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