Chemical Properties of Cyclohexene, 4-[(1E)-1,5-dimethyl-1,4-hexadien-1-yl]-1-methyl- (CAS 25532-79-0)

InChI

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

InChI Key

YHBUQBJHSRGZNF-VGOFMYFVSA-N

Formula

C15H24

SMILES

CC(C)=CC/C=C(\C)C1CC=C(C)CC1

Molecular Weight¹

204.36

CAS

25532-79-0

Other Names

• trans-«alpha»-Bisabolene
• (E)-«alpha»-Bisabolene
• 2,5-Heptadiene, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (E)-
• 4-[(1E)-1,5-Dimethyl-1,4-hexadienyl]-1-methyl-1-cyclohexene
• Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-, (E)-
• Cyclohexene, 4-[(1E)-1,5-dimethyl-1,4-hexadienyl]-1-methyl-
• «alpha»-Bisabolene

• 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).
• 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
ΔfusH°	25.06	kJ/mol	Joback Calculated Property
ΔvapH°	68.82	kJ/mol	Relay (1.0) Calculated Property
IE	8.01	eV	Relay (1.0) Calculated Property
log10WS	-5.94		Relay (1.0) Calculated Property
logPoct/wat	5.035		Crippen Calculated Property
McVol	198.450	ml/mol	McGowan Calculated Property
Inp	[1476.00; 1557.00]
Inp	1534.00		NIST
Inp	1534.00		NIST
Inp	1533.00		NIST
Inp	1545.00		NIST
Inp	1527.00		NIST
Inp	1557.00		NIST
Inp	1530.00		NIST
Inp	1533.00		NIST
Inp	1530.00		NIST
Inp	1533.00		NIST
Inp	1547.00		NIST
Inp	1538.00		NIST
Inp	1532.00		NIST
Inp	1544.00		NIST
Inp	1538.00		NIST
Inp	1536.00		NIST
Inp	1537.00		NIST
Inp	1543.00		NIST
Inp	1547.00		NIST
Inp	1530.00		NIST
Inp	1503.00		NIST
Inp	1517.00		NIST
Inp	1544.00		NIST
Inp	1532.00		NIST
Inp	1499.00		NIST
Inp	1538.00		NIST
Inp	1512.00		NIST
Inp	1547.00		NIST
Inp	1510.00		NIST
Inp	1540.00		NIST
Inp	1504.00		NIST
Inp	1491.00		NIST
Inp	1532.00		NIST
Inp	1506.00		NIST
Inp	1529.00		NIST
Inp	1493.00		NIST
Inp	1531.00		NIST
Inp	1493.00		NIST
Inp	1531.00		NIST
Inp	1496.00		NIST
Inp	1496.00		NIST
Inp	1496.00		NIST
Inp	1544.60		NIST
Inp	1511.00		NIST
Inp	1506.00		NIST
Inp	1523.00		NIST
Inp	1531.00		NIST
Inp	1508.00		NIST
Inp	1528.00		NIST
Inp	1487.00		NIST
Inp	1500.00		NIST
Inp	1496.00		NIST
Inp	1503.00		NIST
Inp	1515.00		NIST
Inp	1512.00		NIST
Inp	1496.00		NIST
Inp	Outlier 1476.00		NIST
Inp	1497.00		NIST
Inp	1494.00		NIST
Inp	1520.00		NIST
Inp	1520.00		NIST
Inp	1496.00		NIST
Inp	1498.00		NIST
Inp	1526.00		NIST
Inp	1515.00		NIST
Inp	1532.00		NIST
Inp	1501.00		NIST
Inp	1504.00		NIST
Inp	1504.00		NIST
Inp	1526.00		NIST
Inp	1526.00		NIST
Inp	1532.00		NIST
Inp	1510.00		NIST
Inp	1540.00		NIST
Inp	1526.00		NIST
Inp	1504.00		NIST
Inp	1531.00		NIST
Inp	1500.00		NIST
Inp	1496.00		NIST
Inp	1520.00		NIST
Inp	1547.00		NIST
Inp	1538.00		NIST
Inp	1537.00		NIST
Inp	1534.00		NIST
Inp	1557.00		NIST
Ip	[1720.00; 1786.00]
Ip	1769.00		NIST
Ip	1769.00		NIST
Ip	1778.00		NIST
Ip	1724.00		NIST
Ip	1770.00		NIST
Ip	1772.00		NIST
Ip	1763.00		NIST
Ip	1768.00		NIST
Ip	1784.00		NIST
Ip	1784.00		NIST
Ip	1786.00		NIST
Ip	1784.00		NIST
Ip	1766.00		NIST
Ip	1767.00		NIST
Ip	1736.00		NIST
Ip	1777.00		NIST
Ip	1737.50		NIST
Ip	1765.00		NIST
Ip	1767.00		NIST
Ip	1767.00		NIST
Ip	1720.00		NIST
Ip	1720.00		NIST
Ip	1724.00		NIST
Ip	1730.00		NIST
Ip	1733.00		NIST
Ip	1776.00		NIST
Ip	1720.00		NIST
Ip	1786.00		NIST
Ip	1770.00		NIST
Ip	1724.00		NIST
Ip	1726.00		NIST
Ip	1766.00		NIST
Ip	1745.00		NIST
Ip	1768.00		NIST
Tboil	544.39	K	Relay (1.0) Calculated Property
Tfus	243.57	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 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	[253.94; 682.22]	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			-8.20190e+01
Coefficient B			1.47528e+00
Coefficient C			-9.65640e-04
Coefficient D			2.54600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	253.94	J/mol×K	273.00	Calculated Property
Cp,gas	330.32	J/mol×K	353.78	Calculated Property
Cp,gas	397.61	J/mol×K	434.56	Calculated Property
Cp,gas	456.64	J/mol×K	515.33	Calculated Property
Cp,gas	508.20	J/mol×K	596.11	Calculated Property
Cp,gas	553.11	J/mol×K	676.89	Calculated Property
Cp,gas	592.15	J/mol×K	757.67	Calculated Property
Cp,gas	626.15	J/mol×K	838.44	Calculated Property
Cp,gas	655.91	J/mol×K	919.22	Calculated Property
Cp,gas	682.22	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexene, 4-[(1E)-1,5-dimethyl-1,4-hexadien-1-yl]-1-methyl-.

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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