Chemical Properties of trans-«beta»-Farnesene

InChI

InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+

InChI Key

JSNRRGGBADWTMC-NTCAYCPXSA-N

Formula

C15H24

SMILES

C=CC(=C)CCC=C(C)CCC=C(C)C

Molecular Weight¹

204.35

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• I_p : 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
ΔfH°gas	-11.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.52	kJ/mol	Joback Calculated Property
ΔvapH°	68.98	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.40		Relay (1.0) Calculated Property
logPoct/wat	5.202		Crippen Calculated Property
McVol	205.010	ml/mol	McGowan Calculated Property
Inp	[1441.00; 1472.00]
Inp	1441.00		NIST
Inp	1457.00		NIST
Inp	1441.00		NIST
Inp	1442.00		NIST
Inp	1442.00		NIST
Inp	1442.00		NIST
Inp	1443.00		NIST
Inp	1443.00		NIST
Inp	1444.00		NIST
Inp	1461.00		NIST
Inp	1456.00		NIST
Inp	Outlier 1472.00		NIST
Inp	1461.00		NIST
Ip	[1646.00; 1667.00]
Ip	1667.00		NIST
Ip	1662.00		NIST
Ip	1646.00		NIST
Ip	1658.00		NIST
Ip	1662.00		NIST
Tboil	518.76	K	Relay (1.0) Calculated Property
Tfus	210.62	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[276.52; 674.19]	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			-4.41660e+01
Coefficient B			1.42856e+00
Coefficient C			-1.01250e-03
Coefficient D			3.02300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	276.52	J/mol×K	273.00	Calculated Property
Cp,gas	347.89	J/mol×K	353.78	Calculated Property
Cp,gas	410.23	J/mol×K	434.56	Calculated Property
Cp,gas	464.50	J/mol×K	515.33	Calculated Property
Cp,gas	511.66	J/mol×K	596.11	Calculated Property
Cp,gas	552.66	J/mol×K	676.89	Calculated Property
Cp,gas	588.46	J/mol×K	757.67	Calculated Property
Cp,gas	620.01	J/mol×K	838.44	Calculated Property
Cp,gas	648.27	J/mol×K	919.22	Calculated Property
Cp,gas	674.19	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to trans-«beta»-Farnesene.

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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