Chemical Properties of 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, [3R-(3«alpha»,3a«beta»,7«beta»,8a«alpha»)]- (CAS 546-28-1)

InChI

InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m0/s1

InChI Key

DYLPEFGBWGEFBB-KYEXWDHISA-N

Formula

C15H24

SMILES

C=C1CCC23CC1C(C)(C)C2CCC3C

Molecular Weight¹

204.35

CAS

546-28-1

Other Names

• Cedr-8(15)-ene
• «beta»-Cedrene
• (+)-«beta»-Cedrene
• [3R-(3«alpha»,3a«beta»,7«beta»,8a«alpha»)]-octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulene

• 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°	260.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-72.81	kJ/mol	Joback Calculated Property
ΔfusH°	13.20	kJ/mol	Joback Calculated Property
ΔvapH°	46.31	kJ/mol	Joback Calculated Property
log10WS	-4.43		Crippen Calculated Property
logPoct/wat	4.415		Crippen Calculated Property
McVol	185.330	ml/mol	McGowan Calculated Property
Pc	2113.89	kPa	Joback Calculated Property
Inp	[1400.00; 1449.00]
Inp	1421.00		NIST
Inp	1419.00		NIST
Inp	1424.00		NIST
Inp	1418.00		NIST
Inp	1418.00		NIST
Inp	1410.00		NIST
Inp	1423.00		NIST
Inp	1423.00		NIST
Inp	1420.00		NIST
Inp	1420.00		NIST
Inp	1418.00		NIST
Inp	1424.00		NIST
Inp	1422.00		NIST
Inp	1421.00		NIST
Inp	1414.00		NIST
Inp	1421.00		NIST
Inp	1413.00		NIST
Inp	1435.00		NIST
Inp	1424.00		NIST
Inp	1421.00		NIST
Inp	1422.00		NIST
Inp	1430.00		NIST
Inp	1425.00		NIST
Inp	1422.00		NIST
Inp	1420.00		NIST
Inp	1420.00		NIST
Inp	1421.00		NIST
Inp	1422.00		NIST
Inp	1419.00		NIST
Inp	1422.00		NIST
Inp	1418.00		NIST
Inp	1421.00		NIST
Inp	1419.00		NIST
Inp	Outlier 1449.00		NIST
Inp	1432.00		NIST
Inp	Outlier 1447.00		NIST
Inp	1412.00		NIST
Inp	1429.00		NIST
Inp	1423.00		NIST
Inp	1421.00		NIST
Inp	1420.00		NIST
Inp	1423.00		NIST
Inp	1409.00		NIST
Inp	1421.00		NIST
Inp	1423.00		NIST
Inp	1419.00		NIST
Inp	1424.00		NIST
Inp	1409.00		NIST
Inp	1424.00		NIST
Inp	1423.00		NIST
Inp	1424.00		NIST
Inp	1408.00		NIST
Inp	1419.00		NIST
Inp	1418.00		NIST
Inp	1424.00		NIST
Inp	1418.00		NIST
Inp	1416.00		NIST
Inp	1407.00		NIST
Inp	1423.00		NIST
Inp	1421.00		NIST
Inp	1417.00		NIST
Inp	1423.00		NIST
Inp	1421.00		NIST
Inp	Outlier 1443.00		NIST
Inp	1415.00		NIST
Inp	1427.00		NIST
Inp	1427.00		NIST
Inp	1428.00		NIST
Inp	1418.00		NIST
Inp	1425.00		NIST
Inp	1418.00		NIST
Inp	1428.00		NIST
Inp	Outlier 1401.00		NIST
Inp	1424.00		NIST
Inp	1428.00		NIST
Inp	1409.00		NIST
Inp	1424.00		NIST
Inp	1429.00		NIST
Inp	1421.00		NIST
Inp	1428.00		NIST
Inp	1422.00		NIST
Inp	1420.00		NIST
Inp	1418.00		NIST
Inp	Outlier 1400.00		NIST
Inp	1423.00		NIST
Inp	1426.00		NIST
Inp	1426.00		NIST
Inp	Outlier 1405.00		NIST
Inp	1418.00		NIST
Inp	1425.00		NIST
Inp	1425.00		NIST
Inp	Outlier 1446.00		NIST
Inp	1423.00		NIST
Inp	1424.00		NIST
Inp	1413.00		NIST
Inp	1430.00		NIST
Inp	1421.00		NIST
Inp	1432.00		NIST
Inp	1418.00		NIST
Inp	Outlier 1443.00		NIST
Inp	1419.00		NIST
I	[1565.00; 1655.00]
I	1624.00		NIST
I	1655.00		NIST
I	1599.00		NIST
I	1592.00		NIST
I	1638.00		NIST
I	1596.00		NIST
I	1606.00		NIST
I	1630.00		NIST
I	1595.00		NIST
I	1638.00		NIST
I	1606.00		NIST
I	1648.00		NIST
I	Outlier 1565.00		NIST
I	1611.00		NIST
I	1620.00		NIST
I	1573.00		NIST
I	1605.00		NIST
I	1605.00		NIST
I	1638.00		NIST
I	1613.00		NIST
I	1633.00		NIST
I	1613.00		NIST
I	1586.00		NIST
I	1633.00		NIST
I	1648.00		NIST
I	1605.00		NIST
Tboil	561.66	K	Joback Calculated Property
Tc	785.91	K	Joback Calculated Property
Tfus	358.59	K	Joback Calculated Property
Vc	0.709	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[501.94; 623.10]	J/mol×K	[561.66; 785.91]
Cp,gas	501.94	J/mol×K	561.66	Joback Calculated Property
Cp,gas	525.20	J/mol×K	599.03	Joback Calculated Property
Cp,gas	546.85	J/mol×K	636.41	Joback Calculated Property
Cp,gas	567.18	J/mol×K	673.78	Joback Calculated Property
Cp,gas	586.48	J/mol×K	711.16	Joback Calculated Property
Cp,gas	605.02	J/mol×K	748.53	Joback Calculated Property
Cp,gas	623.10	J/mol×K	785.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, [3R-(3«alpha»,3a«beta»,7«beta»,8a«alpha»)]-.

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.