Chemical Properties of «beta»-Bisabolene (CAS 495-61-4)

«beta»-Bisabolene

InChI
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
InChI Key
XZRVRYFILCSYSP-HNNXBMFYSA-N
Formula
C15H24
SMILES
C=C(CCC=C(C)C)C1CC=C(C)CC1
Molecular Weight1
204.35
CAS
495-61-4
Other Names
  • Cyclohexene, 1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-, (S)-
  • 1,5-Heptadiene, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-, (S)-(-)-
  • l-«beta»-Bisabolene
  • (+,-)-«beta»-Bisabolene
  • 1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-1-cyclohexene-, (4S)-
  • beta-Bisabolene
  • (-)-«beta»-bisabolene
  • 1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-(S)-cyclohexene
  • Cyclohexene, 1-methyl-4-(5-methyl-1-methylene-4-hexen-1-yl)-, (4S)-
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Physical Properties

Property Value Unit Source
ΔfusH° 23.58 kJ/mol Joback Calculated Property
ΔvapH° 67.52 kJ/mol Relay (1.0) Calculated Property
IE 8.25 eV Relay (1.0) Calculated Property
log10WS -5.58 Relay (1.0) Calculated Property
logPoct/wat 5.035 Crippen Calculated Property
McVol 198.450 ml/mol McGowan Calculated Property
Inp [1476.00; 1547.00]   Show Hide
Inp 1500.00 NIST
Inp 1497.00 NIST
Inp 1510.00 NIST
Inp 1522.00 NIST
Inp Outlier 1524.00 NIST
Inp 1496.50 NIST
Inp 1503.00 NIST
Inp 1506.00 NIST
Inp 1509.00 NIST
Inp 1503.00 NIST
Inp 1512.00 NIST
Inp Outlier 1547.00 NIST
Inp 1511.00 NIST
Inp 1509.00 NIST
Inp 1490.00 NIST
Inp 1506.00 NIST
Inp 1509.00 NIST
Inp 1506.00 NIST
Inp Outlier 1525.00 NIST
Inp 1517.00 NIST
Inp 1489.00 NIST
Inp 1505.00 NIST
Inp 1507.00 NIST
Inp Outlier 1476.00 NIST
Inp 1509.00 NIST
Inp 1506.00 NIST
Inp 1505.00 NIST
Inp 1501.00 NIST
Inp 1508.00 NIST
Inp 1510.00 NIST
Inp 1508.00 NIST
Inp 1509.00 NIST
Inp 1509.00 NIST
Inp 1509.00 NIST
Inp 1503.00 NIST
Inp 1491.00 NIST
Inp 1507.00 NIST
Inp 1500.00 NIST
Inp 1497.00 NIST
Inp 1507.00 NIST
Inp 1500.00 NIST
Inp 1507.00 NIST
Inp 1498.00 NIST
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Inp 1505.00 NIST
Inp 1509.00 NIST
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Inp 1508.00 NIST
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Inp 1509.00 NIST
Inp 1509.00 NIST
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Inp 1506.00 NIST
Inp 1511.00 NIST
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Inp 1496.00 NIST
Inp 1502.00 NIST
Inp 1508.00 NIST
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Inp 1509.00 NIST
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Inp 1497.00 NIST
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Inp 1508.00 NIST
Inp 1510.00 NIST
Inp Outlier 1479.00 NIST
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Inp 1515.00 NIST
Inp 1521.00 NIST
Inp 1509.00 NIST
Inp 1508.00 NIST
Inp 1509.00 NIST
Inp 1488.00 NIST
Inp 1510.00 NIST
Inp 1510.00 NIST
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Inp 1504.00 NIST
Inp 1497.00 NIST
Inp 1502.00 NIST
Inp 1508.00 NIST
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Inp 1509.00 NIST
Inp 1491.00 NIST
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Inp 1513.00 NIST
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Inp 1507.00 NIST
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Inp 1512.00 NIST
Inp 1498.00 NIST
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Inp 1509.00 NIST
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Inp 1500.00 NIST
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Inp 1510.00 NIST
Inp 1517.00 NIST
Inp 1500.00 NIST
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Inp 1500.00 NIST
Inp 1500.00 NIST
Inp 1500.00 NIST
Inp 1508.00 NIST
Inp 1504.00 NIST
Inp 1495.00 NIST
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Inp 1503.99 NIST
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Inp 1514.40 NIST
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Inp 1509.00 NIST
Inp Outlier 1482.00 NIST
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Inp Outlier 1536.00 NIST
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Inp Outlier 1544.00 NIST
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Inp 1514.00 NIST
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Inp 1514.00 NIST
Inp 1496.00 NIST
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Inp 1519.00 NIST
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Inp 1500.00 NIST
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Inp Outlier 1546.00 NIST
Inp 1519.00 NIST
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Inp Outlier 1479.00 NIST
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Inp 1511.00 NIST
Inp Outlier 1536.00 NIST
Inp 1504.70 NIST
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Inp Outlier 1533.00 NIST
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Inp Outlier 1528.00 NIST
Inp Outlier 1485.00 NIST
Inp Outlier 1536.00 NIST
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Inp Outlier 1485.00 NIST
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Inp 1509.00 NIST
Inp Outlier 1476.00 NIST
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Inp Outlier 1525.00 NIST
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Inp 1511.00 NIST
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Inp Outlier 1485.00 NIST
Inp 1509.00 NIST
Inp 1497.00 NIST
Inp 1507.00 NIST
Inp 1509.00 NIST
Inp 1510.00 NIST
Inp 1497.00 NIST
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Inp 1492.00 NIST
Inp 1500.00 NIST
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Inp 1492.00 NIST
Inp 1492.00 NIST
Inp 1496.00 NIST
Inp 1514.00 NIST
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Inp 1508.00 NIST
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Inp Outlier 1531.00 NIST
Inp Outlier 1530.00 NIST
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Inp Outlier 1528.00 NIST
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Inp 1496.00 NIST
Inp 1498.00 NIST
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Inp 1496.00 NIST
Inp 1509.00 NIST
Inp 1510.00 NIST
Inp 1510.00 NIST
Inp 1506.00 NIST
Inp 1509.00 NIST
Inp 1509.00 NIST
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Inp 1506.00 NIST
Inp 1509.00 NIST
Inp 1510.00 NIST
Inp 1512.00 NIST
Inp 1508.00 NIST
Inp 1506.00 NIST
Inp 1489.00 NIST
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Inp 1509.00 NIST
Inp 1495.00 NIST
Inp 1495.00 NIST
Inp 1509.00 NIST
Inp 1509.00 NIST
Inp 1508.00 NIST
Inp 1509.00 NIST
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Inp 1517.00 NIST
Inp 1517.00 NIST
Inp 1502.00 NIST
Inp 1509.00 NIST
Inp 1509.00 NIST
Inp 1509.00 NIST
Inp 1506.00 NIST
Inp 1511.00 NIST
Inp 1492.00 NIST
Inp 1506.00 NIST
Inp 1509.00 NIST
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Inp 1509.00 NIST
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Inp 1509.00 NIST
Inp 1523.00 NIST
Inp 1509.00 NIST
Inp 1496.00 NIST
Inp 1497.00 NIST
Inp 1497.00 NIST
Inp 1495.00 NIST
Inp 1506.00 NIST
Inp 1507.00 NIST
Inp 1495.00 NIST
Inp 1503.00 NIST
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Inp 1496.00 NIST
Inp 1516.00 NIST
Inp 1500.00 NIST
Inp 1509.00 NIST
Inp 1507.00 NIST
Inp 1508.00 NIST
Inp 1495.00 NIST
Inp 1506.00 NIST
Inp 1497.00 NIST
Inp 1510.00 NIST
Inp 1498.00 NIST
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Inp 1517.00 NIST
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Inp 1496.50 NIST
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Inp 1504.00 NIST
Inp Outlier 1528.00 NIST
Inp 1489.00 NIST
Inp 1516.00 NIST
Inp 1503.00 NIST
Inp 1490.00 NIST
Inp 1492.00 NIST
Inp Outlier 1530.00 NIST
Inp 1512.00 NIST
Ip [1678.00; 1770.00]   Show Hide
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Ip Outlier 1678.00 NIST
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Ip Outlier 1763.00 NIST
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Tboil 545.54 K Relay (1.0) Calculated Property
Tfus 232.56 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 [258.14; 684.29] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-7.08280e+01
Coefficient B1.43526e+00
Coefficient C-9.04740e-04
Coefficient D2.24600e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 258.14 J/mol×K 273.00 Calculated Property
Cp,gas 333.64 J/mol×K 353.78 Calculated Property
Cp,gas 400.45 J/mol×K 434.56 Calculated Property
Cp,gas 459.28 J/mol×K 515.33 Calculated Property
Cp,gas 510.82 J/mol×K 596.11 Calculated Property
Cp,gas 555.81 J/mol×K 676.89 Calculated Property
Cp,gas 594.94 J/mol×K 757.67 Calculated Property
Cp,gas 628.92 J/mol×K 838.44 Calculated Property
Cp,gas 658.47 J/mol×K 919.22 Calculated Property
Cp,gas 684.29 J/mol×K 1000.00 Calculated Property

Similar Compounds

(+)-Axinyssene. p-Camphorene. dimyrcene-II. Dimyrcene isomer # 3. Limonene. Limonene. Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-. D-Limonene. (R,1E,5E,9E)-1,5,9-Trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene. (+)-(7S)-Helmintogermacrene. Helmintogermacrene. (+)-Germacrene A. 2,6,14-Trimethyl-10-methylene-9-(3-methyl-pent-4-enyl)-pentadec-6-ene. m-Camphorene. germacrene A.

Find more compounds similar to «beta»-Bisabolene.

Sources

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