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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5885		Relay (... Calculated Property
ΔfG°	126.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-214.41	kJ/mol	Relay (... Calculated Property
ΔfusH°	27.36	kJ/mol	Joback Calculated Property
ΔvapH°	94.11	kJ/mol	Relay (... Calculated Property
IE	8.10	eV	Relay (... Calculated Property
log10WS	-4.12		Relay (... Calculated Property
logPoct/wat	3.698		Crippen Calculated Property
McVol	197.760	ml/mol	McGowan Calculated Property
Pc	2083.12	kPa	Joback 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
I	2328.00		NIST
Tboil	577.53	K	Relay (... Calculated Property
Tc	819.30	K	Relay (... Calculated Property
Tfus	306.29	K	Relay (... Calculated Property
Vc	0.655	m3/kmol	Relay (... Calculated Property

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)
• 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.