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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	230.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-101.83	kJ/mol	Joback Calculated Property
ΔfusH°	21.40	kJ/mol	Joback Calculated Property
ΔvapH°	50.22	kJ/mol	Joback Calculated Property
log10WS	-4.87		Crippen Calculated Property
logPoct/wat	4.725		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Pc	1927.05	kPa	Joback 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
I	[1613.00; 1664.00]
I	1613.00		NIST
I	1613.00		NIST
I	1613.00		NIST
I	1613.00		NIST
I	1613.00		NIST
I	1618.00		NIST
I	1613.00		NIST
I	1613.00		NIST
I	1613.00		NIST
I	1613.00		NIST
I	1613.00		NIST
I	1634.00		NIST
I	1629.00		NIST
I	1629.00		NIST
I	1629.00		NIST
I	1629.00		NIST
I	1629.00		NIST
I	1629.00		NIST
I	1629.00		NIST
I	1629.00		NIST
I	1613.00		NIST
I	Outlier 1664.00		NIST
I	1642.00		NIST
I	Outlier 1664.00		NIST
I	1642.00		NIST
I	1634.00		NIST
I	1629.00		NIST
I	Outlier 1664.00		NIST
I	1613.00		NIST
I	1618.00		NIST
Tboil	574.17	K	Joback Calculated Property
Tc	791.30	K	Joback Calculated Property
Tfus	286.45	K	Joback Calculated Property
Vc	0.725	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[501.80; 621.88]	J/mol×K	[574.17; 791.30]
Cp,gas	501.80	J/mol×K	574.17	Joback Calculated Property
Cp,gas	525.03	J/mol×K	610.36	Joback Calculated Property
Cp,gas	546.90	J/mol×K	646.55	Joback Calculated Property
Cp,gas	567.47	J/mol×K	682.74	Joback Calculated Property
Cp,gas	586.78	J/mol×K	718.92	Joback Calculated Property
Cp,gas	604.90	J/mol×K	755.11	Joback Calculated Property
Cp,gas	621.88	J/mol×K	791.30	Joback 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

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.