Chemical Properties of 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, [3R-(3«alpha»,3a«beta»,6«alpha»,7«beta»,8a«alpha»)]- (CAS 77-54-3)

InChI

InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11?,13?,14?,16-,17?/m0/s1

InChI Key

HQKQRXZEXPXXIG-IUGWZREUSA-N

Formula

C17H28O2

SMILES

CC(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C

Molecular Weight¹

264.40

CAS

77-54-3

Other Names

• 8«beta»H-Cedran-8-ol, acetate
• Cedryl acetate
• Acetic acid, cedrol ester
• Cedranyl acetate
• 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate
• [3R-(3«alpha»,3a«beta»,6«alpha»,7«beta»,8a«alpha»)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl acetate

• 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 : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	17.10	kJ/mol	Joback Calculated Property
logPoct/wat	4.181		Crippen Calculated Property
McVol	225.250	ml/mol	McGowan Calculated Property
Inp	[1748.00; 1779.70]
Inp	1768.00		NIST
Inp	1768.30		NIST
Inp	1762.00		NIST
Inp	1762.00		NIST
Inp	1758.00		NIST
Inp	Outlier 1779.70		NIST
Inp	1762.00		NIST
Inp	1763.00		NIST
Inp	1771.00		NIST
Inp	1748.00		NIST
Inp	1759.00		NIST
Inp	1759.00		NIST
Inp	1766.00		NIST
Inp	1762.00		NIST
Inp	1748.00		NIST
I	[2143.00; 2173.00]
I	2150.00		NIST
I	2151.00		NIST
I	2147.00		NIST
I	2143.00		NIST
I	2173.00		NIST
I	2173.00		NIST
I	2150.00		NIST
Tfus	351.90	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[690.49; 825.06]	J/mol×K	[680.12; 906.53]
Cp,gas	690.49	J/mol×K	680.12	Joback Calculated Property
Cp,gas	713.37	J/mol×K	717.86	Joback Calculated Property
Cp,gas	735.56	J/mol×K	755.59	Joback Calculated Property
Cp,gas	757.45	J/mol×K	793.33	Joback Calculated Property
Cp,gas	779.41	J/mol×K	831.06	Joback Calculated Property
Cp,gas	801.82	J/mol×K	868.80	Joback Calculated Property
Cp,gas	825.06	J/mol×K	906.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, [3R-(3«alpha»,3a«beta»,6«alpha»,7«beta»,8a«alpha»)]-.

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

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.
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