Chemical Properties of 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (Z,E)- (CAS 26560-14-5)

InChI

InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+

InChI Key

CXENHBSYCFFKJS-OXYODPPFSA-N

Formula

C15H24

SMILES

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

Molecular Weight¹

204.35

CAS

26560-14-5

Other Names

• ( Z, E)-farnesene
• (3Z,6E)- «alpha»-Farnesene
• (3Z,6E)-3,7,11-Trimethyl-1,3,6,10-dodecatetraene
• (Z)-3, (E)-6-«alpha»-Farnesene
• (Z,E)-3,7,11-Trimethyl-1,3,6,10-dodecatetraene,
• (Z,E)-«alpha»-Farnesen(3,7,11-Trimethyl-1,3,6,10-dodecatetraen)
• (Z,E)-«alpha»-Farnesene
• 1,3,6,10-Dodetetraene, 3,7,11-trimethyl-,[Z,E]
• cis,trans-«alpha»-Farnesene
• «alpha»-(Z,E)-Farnesene

• 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	-7.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.00	kJ/mol	Joback Calculated Property
ΔvapH°	68.68	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.65		Relay (1.0) Calculated Property
logPoct/wat	5.202		Crippen Calculated Property
McVol	205.010	ml/mol	McGowan Calculated Property
Inp	[1462.00; 1505.00]
Inp	1483.00		NIST
Inp	1478.00		NIST
Inp	1486.00		NIST
Inp	1477.00		NIST
Inp	1491.00		NIST
Inp	1482.00		NIST
Inp	1484.00		NIST
Inp	Outlier 1470.00		NIST
Inp	Outlier 1462.00		NIST
Inp	1486.00		NIST
Inp	1491.00		NIST
Inp	1495.90		NIST
Inp	1477.00		NIST
Inp	1491.00		NIST
Inp	1494.00		NIST
Inp	1491.00		NIST
Inp	1489.00		NIST
Inp	1491.00		NIST
Inp	1491.00		NIST
Inp	1496.00		NIST
Inp	1486.00		NIST
Inp	1491.00		NIST
Inp	1488.00		NIST
Inp	1491.00		NIST
Inp	1491.00		NIST
Inp	Outlier 1505.00		NIST
Inp	1491.00		NIST
Inp	1483.00		NIST
Inp	1484.00		NIST
Inp	1488.00		NIST
Inp	1490.00		NIST
Inp	1487.00		NIST
Inp	1488.00		NIST
Inp	Outlier 1467.00		NIST
Inp	1499.00		NIST
Inp	1480.00		NIST
Inp	1493.00		NIST
Inp	1491.00		NIST
Inp	1488.00		NIST
Inp	1490.00		NIST
Inp	1484.00		NIST
Inp	1488.00		NIST
Inp	1491.00		NIST
Inp	1496.00		NIST
Inp	1480.00		NIST
Inp	1490.00		NIST
Inp	1488.00		NIST
Inp	1486.00		NIST
Inp	1492.00		NIST
Inp	1492.00		NIST
Inp	1497.00		NIST
Inp	1497.00		NIST
Inp	1478.00		NIST
Inp	1488.00		NIST
Inp	1496.00		NIST
Inp	1492.00		NIST
Inp	1486.00		NIST
Inp	Outlier 1470.00		NIST
Inp	1477.00		NIST
Inp	1491.00		NIST
Inp	1487.00		NIST
Inp	1493.00		NIST
Ip	[1692.00; 1770.00]
Ip	1721.00		NIST
Ip	Outlier 1692.00		NIST
Ip	Outlier 1692.00		NIST
Ip	1717.00		NIST
Ip	1725.00		NIST
Ip	1725.00		NIST
Ip	1732.00		NIST
Ip	1747.00		NIST
Ip	1748.00		NIST
Ip	1733.00		NIST
Ip	1720.00		NIST
Ip	1723.00		NIST
Ip	1728.00		NIST
Ip	1722.00		NIST
Ip	Outlier 1770.00		NIST
Ip	1721.00		NIST
Ip	1726.00		NIST
Ip	1721.00		NIST
Ip	1727.00		NIST
Ip	1727.00		NIST
Ip	1715.00		NIST
Ip	1737.00		NIST
Ip	1737.00		NIST
Ip	1724.00		NIST
Ip	1737.00		NIST
Ip	1737.00		NIST
Ip	1720.00		NIST
Ip	1715.00		NIST
Ip	1737.00		NIST
Ip	1717.00		NIST
Ip	1748.00		NIST
Ip	1723.00		NIST
Ip	1726.00		NIST
Ip	Outlier 1692.00		NIST
Tboil	526.53	K	Relay (1.0) Calculated Property
Tfus	220.67	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	[272.33; 672.12]	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			-5.53570e+01
Coefficient B			1.46858e+00
Coefficient C			-1.07340e-03
Coefficient D			3.32300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	272.33	J/mol×K	273.00	Calculated Property
Cp,gas	344.56	J/mol×K	353.78	Calculated Property
Cp,gas	407.39	J/mol×K	434.56	Calculated Property
Cp,gas	461.87	J/mol×K	515.33	Calculated Property
Cp,gas	509.04	J/mol×K	596.11	Calculated Property
Cp,gas	549.96	J/mol×K	676.89	Calculated Property
Cp,gas	585.67	J/mol×K	757.67	Calculated Property
Cp,gas	617.24	J/mol×K	838.44	Calculated Property
Cp,gas	645.71	J/mol×K	919.22	Calculated Property
Cp,gas	672.12	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (Z,E)-.

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

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