Chemical Properties of «beta»-Guaiene (CAS 88-84-6)

InChI

InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m1/s1

InChI Key

GIBQERSGRNPMEH-VXGBXAGGSA-N

Formula

C15H24

SMILES

CC(C)=C1CCC(C)C2=C(C1)C(C)CC2

Molecular Weight¹

204.35

CAS

88-84-6

Other Names

• Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S-cis)-
• Guaia-1(5),7(11)-diene
• Guaiene
• 1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)-azulene
• 1,4-Dimethyl-7-(1-methylethylidene)-1,2,3,4,5,6,7,8-octahydroazulene, (1S,cis)-
• «beta»-cis-Guaiene
• beta-Guaiene
• cis-«beta»-Guaiene
• «beta»-guainene
• cis-«beta»-Guainene
• (1S-cis)-1,2,3,4,5,6,7,8-octahydro-7-isopropylidene-1,4-dimethylazulene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	21.93	kJ/mol	Joback Calculated Property
logPoct/wat	4.869		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Inp	[1447.00; 1533.00]
Inp	1504.00		NIST
Inp	1488.00		NIST
Inp	1490.00		NIST
Inp	1491.00		NIST
Inp	1473.00		NIST
Inp	Outlier 1533.00		NIST
Inp	1484.00		NIST
Inp	1473.00		NIST
Inp	1490.00		NIST
Inp	Outlier 1533.00		NIST
Inp	1489.00		NIST
Inp	1490.00		NIST
Inp	1469.00		NIST
Inp	1491.00		NIST
Inp	1479.00		NIST
Inp	1482.00		NIST
Inp	1493.00		NIST
Inp	1492.00		NIST
Inp	1483.00		NIST
Inp	1490.00		NIST
Inp	1495.00		NIST
Inp	1490.00		NIST
Inp	1482.00		NIST
Inp	1490.00		NIST
Inp	1499.00		NIST
Inp	1500.00		NIST
Inp	1483.00		NIST
Inp	1482.00		NIST
Inp	1487.00		NIST
Inp	1491.00		NIST
Inp	1491.00		NIST
Inp	1462.00		NIST
Inp	1482.00		NIST
Inp	1494.00		NIST
Inp	Outlier 1447.00		NIST
Inp	1495.00		NIST
Inp	1486.00		NIST
Inp	1491.00		NIST
Inp	Outlier 1447.00		NIST
Inp	1481.00		NIST
Inp	1494.00		NIST
Inp	1492.00		NIST
Inp	1493.00		NIST
Inp	1492.00		NIST
Inp	1487.00		NIST
Inp	1493.00		NIST
Inp	1490.00		NIST
Inp	Outlier 1522.00		NIST
Inp	1485.00		NIST
Inp	1492.00		NIST
Inp	1462.00		NIST
Inp	1500.00		NIST
Inp	1493.00		NIST
Inp	1488.00		NIST
Inp	1487.00		NIST
Inp	1490.00		NIST
Inp	1491.00		NIST
Inp	1490.00		NIST
Inp	1487.00		NIST
Inp	1488.00		NIST
Inp	Outlier 1529.00		NIST
Inp	1491.00		NIST
Inp	1481.00		NIST
Inp	1467.00		NIST
Inp	Outlier 1458.00		NIST
Inp	1491.00		NIST
Inp	1480.00		NIST
Inp	1483.00		NIST
Inp	1489.00		NIST
Inp	1490.00		NIST
Inp	1492.00		NIST
Inp	1486.00		NIST
Inp	1513.00		NIST
Inp	1462.00		NIST
Inp	1475.00		NIST
Inp	1500.00		NIST
Inp	1478.00		NIST
Inp	1465.00		NIST
Inp	Outlier 1451.00		NIST
Inp	Outlier 1451.00		NIST
Inp	1482.00		NIST
Inp	1482.00		NIST
Inp	1495.00		NIST
Inp	1490.00		NIST
Inp	1483.00		NIST
Inp	1490.00		NIST
Inp	1478.00		NIST
Inp	1491.00		NIST
Inp	1493.00		NIST
Inp	1491.00		NIST
Inp	1488.00		NIST
Inp	1478.00		NIST
Inp	1490.00		NIST
Inp	1490.00		NIST
Inp	1504.00		NIST
Inp	1482.00		NIST
Inp	1476.00		NIST
Inp	1494.00		NIST
Inp	1495.00		NIST
Inp	1491.00		NIST
Inp	1490.00		NIST
I	[1648.00; 1720.00]
I	1691.00		NIST
I	1702.00		NIST
I	1689.00		NIST
I	1651.00		NIST
I	1648.00		NIST
I	1667.00		NIST
I	1673.00		NIST
I	1671.00		NIST
I	1651.00		NIST
I	1663.00		NIST
I	1667.00		NIST
I	1667.00		NIST
I	1684.00		NIST
I	Outlier 1720.00		NIST
I	1684.00		NIST
Tboil	540.89	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[503.31; 618.07]	J/mol×K	[588.80; 808.19]
Cp,gas	503.31	J/mol×K	588.80	Joback Calculated Property
Cp,gas	525.51	J/mol×K	625.37	Joback Calculated Property
Cp,gas	546.40	J/mol×K	661.93	Joback Calculated Property
Cp,gas	566.04	J/mol×K	698.50	Joback Calculated Property
Cp,gas	584.49	J/mol×K	735.06	Joback Calculated Property
Cp,gas	601.81	J/mol×K	771.63	Joback Calculated Property
Cp,gas	618.07	J/mol×K	808.19	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Guaiene.

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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