Chemical Properties of Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1«alpha»,7«alpha»,8a«beta»)]- (CAS 3691-11-0)

InChI

InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15?/m0/s1

InChI Key

YHAJBLWYOIUHHM-IKCIUXDWSA-N

Formula

C15H24

SMILES

C=C(C)C1CCC(C)=C2CCC(C)C2C1

Molecular Weight¹

204.35

CAS

3691-11-0

Other Names

• (3S,3aS,5R)-3,8-Dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene
• Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1S,7R,8aS)-
• Guaia-1(10),11-diene
• «alpha»-Bulnesene
• «delta»-Guaiene
• 5-Isopropenyl-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulene-, [1S-(1«alpha»,7«alpha»,8a«beta»)]-
• «delta»-Guaiene («alpha»-bulnesene)
• «delta»-Guaiene (= «alpha»-bulnesene)
• «delta»-Guaijene

• 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_p : 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°	21.40	kJ/mol	Joback Calculated Property
logPoct/wat	4.725		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Inp	[1455.00; 1526.00]
Inp	1508.00		NIST
Inp	Outlier 1526.00		NIST
Inp	1505.00		NIST
Inp	1506.00		NIST
Inp	1505.00		NIST
Inp	1509.00		NIST
Inp	1490.00		NIST
Inp	Outlier 1482.00		NIST
Inp	Outlier 1525.00		NIST
Inp	1505.00		NIST
Inp	1505.00		NIST
Inp	1508.00		NIST
Inp	1505.00		NIST
Inp	1503.00		NIST
Inp	1506.00		NIST
Inp	1490.00		NIST
Inp	1508.00		NIST
Inp	1508.00		NIST
Inp	1500.00		NIST
Inp	1512.00		NIST
Inp	1491.00		NIST
Inp	1494.00		NIST
Inp	1505.00		NIST
Inp	1494.00		NIST
Inp	1508.00		NIST
Inp	1502.00		NIST
Inp	1503.00		NIST
Inp	1509.00		NIST
Inp	1506.00		NIST
Inp	1510.00		NIST
Inp	1491.00		NIST
Inp	1517.00		NIST
Inp	1509.00		NIST
Inp	1506.00		NIST
Inp	1502.00		NIST
Inp	1513.00		NIST
Inp	1508.00		NIST
Inp	1504.00		NIST
Inp	1500.00		NIST
Inp	1515.00		NIST
Inp	1500.00		NIST
Inp	1509.00		NIST
Inp	1505.00		NIST
Inp	1498.00		NIST
Inp	1517.00		NIST
Inp	Outlier 1470.00		NIST
Inp	1503.00		NIST
Inp	1502.00		NIST
Inp	1504.00		NIST
Inp	1493.00		NIST
Inp	1507.00		NIST
Inp	1504.00		NIST
Inp	1490.00		NIST
Inp	1515.00		NIST
Inp	1503.00		NIST
Inp	Outlier 1455.00		NIST
Inp	1489.00		NIST
Inp	1489.00		NIST
Inp	1489.00		NIST
Inp	1489.00		NIST
Inp	1504.00		NIST
Inp	1502.00		NIST
Inp	1515.00		NIST
Inp	1498.00		NIST
Inp	1501.00		NIST
Inp	1503.00		NIST
Inp	1502.00		NIST
Inp	1502.00		NIST
Inp	1508.00		NIST
Inp	1500.00		NIST
Inp	1508.00		NIST
Inp	1505.00		NIST
Inp	1502.00		NIST
Inp	1502.00		NIST
Inp	1505.00		NIST
Inp	1486.00		NIST
Inp	1502.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1495.00		NIST
Inp	1495.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1509.00		NIST
Inp	1508.00		NIST
Inp	1502.00		NIST
Inp	1503.00		NIST
Ip	[1613.00; 1664.00]
Ip	1613.00		NIST
Ip	1613.00		NIST
Ip	1613.00		NIST
Ip	1613.00		NIST
Ip	1613.00		NIST
Ip	1618.00		NIST
Ip	1613.00		NIST
Ip	1613.00		NIST
Ip	1613.00		NIST
Ip	1613.00		NIST
Ip	1613.00		NIST
Ip	1634.00		NIST
Ip	1629.00		NIST
Ip	1629.00		NIST
Ip	1629.00		NIST
Ip	1629.00		NIST
Ip	1629.00		NIST
Ip	1629.00		NIST
Ip	1629.00		NIST
Ip	1629.00		NIST
Ip	1613.00		NIST
Ip	Outlier 1664.00		NIST
Ip	1642.00		NIST
Ip	Outlier 1664.00		NIST
Ip	1642.00		NIST
Ip	1634.00		NIST
Ip	1629.00		NIST
Ip	Outlier 1664.00		NIST
Ip	1613.00		NIST
Ip	1618.00		NIST
Tboil	554.75	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[248.47; 700.28]	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			-9.20800e+01
Coefficient B			1.47066e+00
Coefficient C			-8.70000e-04
Coefficient D			1.91700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	248.47	J/mol×K	273.00	Calculated Property
Cp,gas	327.81	J/mol×K	353.78	Calculated Property
Cp,gas	398.45	J/mol×K	434.56	Calculated Property
Cp,gas	460.99	J/mol×K	515.33	Calculated Property
Cp,gas	516.05	J/mol×K	596.11	Calculated Property
Cp,gas	564.23	J/mol×K	676.89	Calculated Property
Cp,gas	606.14	J/mol×K	757.67	Calculated Property
Cp,gas	642.38	J/mol×K	838.44	Calculated Property
Cp,gas	673.56	J/mol×K	919.22	Calculated Property
Cp,gas	700.28	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1«alpha»,7«alpha»,8a«beta»)]-.

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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