Chemical Properties of Cedrol (CAS 77-53-2)

InChI

InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10?,11?,12?,14-,15?/m1/s1

InChI Key

SVURIXNDRWRAFU-WINGCZCQSA-N

Formula

C15H26O

SMILES

CC1CCC2C(C)(C)C3CC12CCC3(C)O

Molecular Weight¹

222.37

CAS

77-53-2

Other Names

• (+)-cedrol
• (3R,3aS,6R,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol
• 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, [3R-(3«alpha»,3a«beta»,6«alpha»,7«beta»,8a«alpha»)]-
• 8«beta»H-Cedran-8-ol
• [3R-(3«alpha»,3a«beta»,6«alpha»,7«beta»,8a«alpha»)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol
• «alpha»-Cedrol

• 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°	57.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-314.38	kJ/mol	Joback Calculated Property
ΔfusH°	13.22	kJ/mol	Joback Calculated Property
ΔvapH°	61.37	kJ/mol	Joback Calculated Property
log10WS	-3.95		Crippen Calculated Property
logPoct/wat	3.610		Crippen Calculated Property
McVol	195.500	ml/mol	McGowan Calculated Property
Pc	2289.32	kPa	Joback Calculated Property
Inp	[1562.00; 1625.00]
Inp	1589.60		NIST
Inp	1601.00		NIST
Inp	1596.00		NIST
Inp	1596.00		NIST
Inp	1596.00		NIST
Inp	1596.00		NIST
Inp	1596.00		NIST
Inp	1615.00		NIST
Inp	1596.00		NIST
Inp	1600.00		NIST
Inp	1616.00		NIST
Inp	1596.00		NIST
Inp	1600.00		NIST
Inp	1607.90		NIST
Inp	1597.00		NIST
Inp	1595.00		NIST
Inp	1598.00		NIST
Inp	1592.00		NIST
Inp	1605.80		NIST
Inp	1603.00		NIST
Inp	1582.00		NIST
Inp	1598.00		NIST
Inp	1597.00		NIST
Inp	1608.00		NIST
Inp	1597.00		NIST
Inp	1597.00		NIST
Inp	1575.00		NIST
Inp	1599.00		NIST
Inp	1596.00		NIST
Inp	1604.00		NIST
Inp	1599.00		NIST
Inp	1594.32		NIST
Inp	1596.87		NIST
Inp	1589.00		NIST
Inp	1612.00		NIST
Inp	1584.00		NIST
Inp	1586.00		NIST
Inp	1585.00		NIST
Inp	1622.00		NIST
Inp	1618.50		NIST
Inp	1601.00		NIST
Inp	1583.00		NIST
Inp	1614.00		NIST
Inp	1604.00		NIST
Inp	1596.00		NIST
Inp	1616.00		NIST
Inp	1617.00		NIST
Inp	1603.00		NIST
Inp	1584.00		NIST
Inp	1611.00		NIST
Inp	1609.00		NIST
Inp	1596.00		NIST
Inp	1580.00		NIST
Inp	1596.00		NIST
Inp	Outlier 1562.00		NIST
Inp	1598.00		NIST
Inp	1596.00		NIST
Inp	Outlier 1562.00		NIST
Inp	1596.00		NIST
Inp	1587.00		NIST
Inp	1611.00		NIST
Inp	1597.00		NIST
Inp	1615.00		NIST
Inp	1598.00		NIST
Inp	1596.00		NIST
Inp	1596.00		NIST
Inp	1598.00		NIST
Inp	1615.00		NIST
Inp	Outlier 1573.00		NIST
Inp	1596.00		NIST
Inp	1609.00		NIST
Inp	1615.00		NIST
Inp	1580.00		NIST
Inp	Outlier 1625.00		NIST
Inp	1609.00		NIST
Inp	1584.00		NIST
Inp	1609.00		NIST
Inp	1608.00		NIST
Inp	1614.00		NIST
Inp	1604.00		NIST
Inp	1596.00		NIST
Inp	Outlier 1574.00		NIST
Inp	1596.00		NIST
Inp	1596.00		NIST
Inp	1578.00		NIST
Inp	1607.00		NIST
Inp	1601.00		NIST
Inp	1586.00		NIST
Inp	1604.00		NIST
Inp	1602.00		NIST
Inp	1616.00		NIST
Inp	Outlier 1574.00		NIST
Inp	1602.00		NIST
Inp	1609.00		NIST
Inp	1600.00		NIST
Inp	1592.00		NIST
Inp	1597.00		NIST
Inp	1599.00		NIST
Inp	1596.87		NIST
Inp	1585.00		NIST
Inp	1601.00		NIST
Inp	1596.00		NIST
I	[2063.00; 2152.00]
I	2102.00		NIST
I	2119.00		NIST
I	2127.00		NIST
I	2127.00		NIST
I	2112.00		NIST
I	2109.00		NIST
I	2112.00		NIST
I	Outlier 2069.00		NIST
I	2115.00		NIST
I	2093.00		NIST
I	2132.00		NIST
I	2130.00		NIST
I	2134.00		NIST
I	2117.00		NIST
I	2119.00		NIST
I	2106.00		NIST
I	2118.00		NIST
I	2102.00		NIST
I	2097.00		NIST
I	2100.00		NIST
I	Outlier 2063.00		NIST
I	Outlier 2065.00		NIST
I	2152.00		NIST
I	2120.00		NIST
I	2149.00		NIST
I	2092.00		NIST
I	2143.00		NIST
I	2148.00		NIST
I	2149.00		NIST
I	2100.00		NIST
I	2115.00		NIST
I	2117.00		NIST
I	2097.00		NIST
I	2102.00		NIST
I	2109.00		NIST
Tboil	650.25	K	Joback Calculated Property
Tc	863.66	K	Joback Calculated Property
Tfus	359.15	K	Evaluat...
Vc	0.741	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[595.75; 710.84]	J/mol×K	[650.25; 863.66]
Cp,gas	595.75	J/mol×K	650.25	Joback Calculated Property
Cp,gas	615.74	J/mol×K	685.82	Joback Calculated Property
Cp,gas	634.97	J/mol×K	721.39	Joback Calculated Property
Cp,gas	653.76	J/mol×K	756.96	Joback Calculated Property
Cp,gas	672.45	J/mol×K	792.52	Joback Calculated Property
Cp,gas	691.37	J/mol×K	828.09	Joback Calculated Property
Cp,gas	710.84	J/mol×K	863.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cedrol.

Sources

• Crippen Method
• Crippen Method
• Evaluation of vaporization enthalpies and liquid vapor pressures of cedrol, nerolidol, and 1-adamantanol by correlation gas chromatography
• 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.