Chemical Properties of «alpha»-Guaiene (CAS 3691-12-1)

InChI

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

InChI Key

ADIDQIZBYUABQK-UPJWGTAASA-N

Formula

C15H24

SMILES

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

Molecular Weight¹

204.35

CAS

3691-12-1

Other Names

• Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1«alpha»,4«alpha»,7«alpha»)]-
• (1S,4S,7R)-1,4-Dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene
• Guaia-1(5),11-diene
• 7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-, [1S-(1«alpha»,4«alpha»,7«alpha»)]-
• Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1S,4S,7R)-
• «alpha»-Guajene
• «alpha»-quaiene
• «alpha»-Guaiaene

• 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	[1409.00; 1490.00]
Inp	1438.00		NIST
Inp	1440.00		NIST
Inp	1439.00		NIST
Inp	1442.00		NIST
Inp	1457.00		NIST
Inp	1439.00		NIST
Inp	1452.00		NIST
Inp	1440.00		NIST
Inp	1451.00		NIST
Inp	1441.00		NIST
Inp	1433.00		NIST
Inp	1443.00		NIST
Inp	1428.00		NIST
Inp	1455.00		NIST
Inp	1455.00		NIST
Inp	1439.00		NIST
Inp	Outlier 1490.00		NIST
Inp	Outlier 1413.00		NIST
Inp	1436.00		NIST
Inp	Outlier 1409.00		NIST
Inp	1439.00		NIST
Inp	1440.00		NIST
Inp	1440.00		NIST
Inp	1437.00		NIST
Inp	1440.00		NIST
Inp	1439.00		NIST
Inp	1428.00		NIST
Inp	1428.00		NIST
Inp	1418.00		NIST
Inp	1440.00		NIST
Inp	1440.00		NIST
Inp	1441.00		NIST
Inp	1426.00		NIST
Inp	1438.00		NIST
Inp	1440.00		NIST
Inp	Outlier 1489.00		NIST
Inp	1439.00		NIST
Inp	1440.00		NIST
Inp	1439.00		NIST
Inp	1445.00		NIST
Inp	1439.00		NIST
Inp	1440.00		NIST
Inp	1438.00		NIST
Inp	1455.00		NIST
Inp	1441.00		NIST
Inp	1435.00		NIST
Inp	1438.00		NIST
Inp	1429.00		NIST
Inp	1456.00		NIST
Inp	1439.00		NIST
Inp	1458.00		NIST
Inp	1442.00		NIST
Inp	1442.00		NIST
Inp	1418.00		NIST
Inp	1440.00		NIST
Inp	1447.00		NIST
Inp	1441.00		NIST
Inp	1439.00		NIST
Inp	1446.00		NIST
Inp	1453.00		NIST
Inp	1429.00		NIST
Inp	1444.00		NIST
Inp	Outlier 1489.00		NIST
Inp	1439.00		NIST
Inp	Outlier 1490.00		NIST
Inp	1424.00		NIST
Inp	1439.00		NIST
Inp	1437.00		NIST
Inp	1435.00		NIST
Inp	1438.00		NIST
Inp	1442.00		NIST
Inp	1433.00		NIST
Inp	1433.00		NIST
Inp	1444.00		NIST
Inp	1440.00		NIST
Inp	1438.00		NIST
Inp	1437.00		NIST
Inp	1419.00		NIST
Inp	1420.00		NIST
Inp	1444.00		NIST
Inp	1450.00		NIST
Inp	1439.00		NIST
Inp	1427.00		NIST
Inp	1441.00		NIST
Inp	1429.00		NIST
Inp	1444.00		NIST
Inp	1445.00		NIST
Inp	1438.00		NIST
Inp	1440.00		NIST
Inp	1443.00		NIST
Inp	1452.00		NIST
Inp	Outlier 1480.00		NIST
Inp	1439.00		NIST
Inp	1446.00		NIST
Inp	1440.00		NIST
Inp	1434.00		NIST
Inp	1447.00		NIST
Inp	1440.00		NIST
Inp	1430.00		NIST
Inp	1429.00		NIST
Inp	1434.00		NIST
Inp	1434.00		NIST
Inp	1462.00		NIST
Inp	1454.00		NIST
Inp	1425.00		NIST
Inp	1428.00		NIST
Inp	1423.00		NIST
Inp	1428.00		NIST
Inp	1453.00		NIST
Inp	1442.00		NIST
Inp	1446.00		NIST
Inp	1435.00		NIST
Inp	1438.00		NIST
Inp	1437.00		NIST
Inp	1436.00		NIST
Inp	1440.00		NIST
Inp	1437.00		NIST
Inp	Outlier 1470.00		NIST
Inp	1445.00		NIST
Inp	1444.00		NIST
Inp	Outlier 1469.00		NIST
Inp	Outlier 1469.00		NIST
Inp	Outlier 1469.00		NIST
Inp	1444.00		NIST
Inp	1424.00		NIST
Inp	1440.00		NIST
Inp	1452.00		NIST
Inp	1452.00		NIST
Inp	1453.00		NIST
Inp	1454.00		NIST
Inp	1455.00		NIST
Inp	1456.00		NIST
Inp	1433.00		NIST
Inp	1442.00		NIST
Inp	1444.00		NIST
Inp	1454.00		NIST
Inp	1454.00		NIST
Inp	1435.00		NIST
Inp	1440.00		NIST
Inp	1453.00		NIST
Inp	1459.00		NIST
Inp	1439.00		NIST
Inp	1440.00		NIST
Inp	1441.00		NIST
Inp	1444.00		NIST
Inp	1440.00		NIST
Inp	1442.00		NIST
Inp	1439.00		NIST
Inp	1438.00		NIST
Inp	1438.00		NIST
Inp	1439.00		NIST
Inp	1436.00		NIST
Inp	1439.00		NIST
Inp	1442.00		NIST
Inp	1439.00		NIST
Inp	1439.00		NIST
Inp	1448.00		NIST
Inp	1420.00		NIST
Inp	1440.00		NIST
Inp	1441.00		NIST
Inp	1439.00		NIST
Inp	1440.00		NIST
Inp	1440.00		NIST
Inp	1446.00		NIST
Inp	1446.00		NIST
Inp	1441.00		NIST
Inp	1438.00		NIST
Inp	1438.00		NIST
Inp	1453.00		NIST
Inp	1441.00		NIST
Inp	Outlier 1490.00		NIST
Inp	1440.00		NIST
Inp	1428.00		NIST
Inp	1441.00		NIST
Inp	1439.00		NIST
Inp	1438.00		NIST
Inp	1442.00		NIST
Inp	1433.00		NIST
Inp	1435.00		NIST
Inp	1420.00		NIST
I	[1578.00; 1652.00]
I	1589.00		NIST
I	1600.00		NIST
I	1591.00		NIST
I	1650.00		NIST
I	1652.00		NIST
I	1583.00		NIST
I	1596.00		NIST
I	1611.00		NIST
I	1596.00		NIST
I	1603.00		NIST
I	1578.00		NIST
I	1600.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1596.00		NIST
I	1596.00		NIST
I	1596.00		NIST
I	1652.00		NIST
I	1596.00		NIST
I	1596.00		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 «alpha»-Guaiene.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.