Chemical Properties of cis-«alpha»-Bergamotene

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/t13-,14-,15?/m0/s1

InChI Key

YMBFCQPIMVLNIU-ZYOSVBKOSA-N

Formula

C15H24

SMILES

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

Molecular Weight¹

204.35

• 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.
• 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°	23.27	kJ/mol	Joback Calculated Property
ΔvapH°	65.43	kJ/mol	Relay (1.0) Calculated Property
IE	7.90	eV	Relay (1.0) Calculated Property
logPoct/wat	4.725		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Inp	[1410.00; 1421.00]
Inp	1410.00		NIST
Inp	1421.00		NIST
Inp	1419.00		NIST
Inp	1412.00		NIST
Inp	1412.00		NIST
Inp	1415.00		NIST
Inp	1415.00		NIST
Inp	1413.00		NIST
Inp	1421.00		NIST
Inp	1413.00		NIST
Inp	1410.00		NIST
Tboil	536.39	K	Relay (1.0) Calculated Property
Tfus	233.01	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[252.47; 703.24]	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			-1.52198e+02
Coefficient B			1.89088e+00
Coefficient C			-1.66974e-03
Coefficient D			6.34300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	252.47	J/mol×K	273.00	Calculated Property
Cp,gas	335.86	J/mol×K	353.78	Calculated Property
Cp,gas	406.23	J/mol×K	434.56	Calculated Property
Cp,gas	465.61	J/mol×K	515.33	Calculated Property
Cp,gas	516.00	J/mol×K	596.11	Calculated Property
Cp,gas	559.40	J/mol×K	676.89	Calculated Property
Cp,gas	597.82	J/mol×K	757.67	Calculated Property
Cp,gas	633.26	J/mol×K	838.44	Calculated Property
Cp,gas	667.73	J/mol×K	919.22	Calculated Property
Cp,gas	703.24	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

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.
These property values are available through the Cheméo API. A free account gives you an access key.