Chemical Properties of cis-«alpha»-Bergamotene (CAS 18252-46-5)

InChI

InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3

InChI Key

YMBFCQPIMVLNIU-UHFFFAOYSA-N

Formula

C15H24

SMILES

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

Molecular Weight¹

204.35

CAS

18252-46-5

Other Names

• «alpha»-cis-Bergamotene
• (Z)-«alpha»-Bergamotene
• cis-«alpha»-beramotene
• «alpha»-Bergamotene cis
• bergamotene (Z,«alpha»,cis)
• «beta»-cis-Bergamotene

• 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).
• 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
ΔfG°	263.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-64.85	kJ/mol	Joback Calculated Property
ΔfusH°	23.27	kJ/mol	Joback Calculated Property
ΔvapH°	48.51	kJ/mol	Joback Calculated Property
log10WS	-4.87		Crippen Calculated Property
logPoct/wat	4.725		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Pc	1918.62	kPa	Joback Calculated Property
Inp	[1378.00; 1456.00]
Inp	Outlier 1451.00		NIST
Inp	1415.00		NIST
Inp	1415.00		NIST
Inp	1415.00		NIST
Inp	1415.00		NIST
Inp	1414.00		NIST
Inp	1418.00		NIST
Inp	1415.00		NIST
Inp	1415.00		NIST
Inp	1415.00		NIST
Inp	1411.00		NIST
Inp	1395.00		NIST
Inp	1414.00		NIST
Inp	1409.00		NIST
Inp	1412.00		NIST
Inp	1415.00		NIST
Inp	1407.00		NIST
Inp	1413.00		NIST
Inp	1415.00		NIST
Inp	1416.00		NIST
Inp	1418.00		NIST
Inp	1416.00		NIST
Inp	1416.00		NIST
Inp	1413.00		NIST
Inp	1415.00		NIST
Inp	1415.00		NIST
Inp	1413.00		NIST
Inp	1413.00		NIST
Inp	1422.00		NIST
Inp	1405.00		NIST
Inp	1415.00		NIST
Inp	1420.00		NIST
Inp	1413.00		NIST
Inp	1415.00		NIST
Inp	1414.00		NIST
Inp	1414.00		NIST
Inp	1405.00		NIST
Inp	1410.00		NIST
Inp	1395.00		NIST
Inp	1419.50		NIST
Inp	1425.00		NIST
Inp	1435.00		NIST
Inp	1407.00		NIST
Inp	Outlier 1390.00		NIST
Inp	1415.00		NIST
Inp	Outlier 1441.00		NIST
Inp	1418.00		NIST
Inp	1413.00		NIST
Inp	1435.00		NIST
Inp	1414.00		NIST
Inp	1411.00		NIST
Inp	1403.00		NIST
Inp	1404.00		NIST
Inp	1404.00		NIST
Inp	1415.00		NIST
Inp	1420.00		NIST
Inp	1413.00		NIST
Inp	1410.00		NIST
Inp	1406.00		NIST
Inp	1404.00		NIST
Inp	1405.00		NIST
Inp	1406.00		NIST
Inp	1430.00		NIST
Inp	1409.00		NIST
Inp	1433.00		NIST
Inp	1408.00		NIST
Inp	1424.00		NIST
Inp	1433.00		NIST
Inp	1414.00		NIST
Inp	1417.00		NIST
Inp	1410.00		NIST
Inp	Outlier 1378.00		NIST
Inp	1396.00		NIST
Inp	1415.00		NIST
Inp	1413.00		NIST
Inp	1392.00		NIST
Inp	1398.00		NIST
Inp	1407.00		NIST
Inp	1395.00		NIST
Inp	1416.00		NIST
Inp	1406.00		NIST
Inp	1418.00		NIST
Inp	1414.00		NIST
Inp	1424.00		NIST
Inp	1416.00		NIST
Inp	1428.00		NIST
Inp	1420.00		NIST
Inp	1407.00		NIST
Inp	1411.00		NIST
Inp	1415.00		NIST
Inp	Outlier 1386.00		NIST
Inp	1409.00		NIST
Inp	1415.00		NIST
Inp	1415.00		NIST
Inp	1415.00		NIST
Inp	1400.00		NIST
Inp	1400.00		NIST
Inp	Outlier 1456.00		NIST
Inp	Outlier 1451.00		NIST
Inp	1415.00		NIST
Inp	1414.00		NIST
Inp	1413.00		NIST
Inp	1416.00		NIST
Inp	1410.00		NIST
I	[1530.00; 1586.00]
I	1557.00		NIST
I	1544.00		NIST
I	1550.00		NIST
I	1577.00		NIST
I	1577.00		NIST
I	1577.00		NIST
I	1573.00		NIST
I	1562.00		NIST
I	1536.00		NIST
I	1564.00		NIST
I	1530.00		NIST
I	1555.00		NIST
I	1577.00		NIST
I	1545.00		NIST
I	1545.00		NIST
I	1545.00		NIST
I	1586.00		NIST
I	1567.00		NIST
I	1557.00		NIST
I	1577.00		NIST
Tboil	564.10	K	Joback Calculated Property
Tc	771.48	K	Joback Calculated Property
Tfus	305.07	K	Joback Calculated Property
Vc	0.746	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[496.98; 604.03]	J/mol×K	[564.10; 771.48]
Cp,gas	496.98	J/mol×K	564.10	Joback Calculated Property
Cp,gas	517.47	J/mol×K	598.66	Joback Calculated Property
Cp,gas	536.69	J/mol×K	633.23	Joback Calculated Property
Cp,gas	554.80	J/mol×K	667.79	Joback Calculated Property
Cp,gas	571.95	J/mol×K	702.35	Joback Calculated Property
Cp,gas	588.31	J/mol×K	736.92	Joback Calculated Property
Cp,gas	604.03	J/mol×K	771.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to cis-«alpha»-Bergamotene.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.