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

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.4621		Relay (... Calculated Property
ΔfG°	-23.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-482.14	kJ/mol	Relay (... Calculated Property
ΔfusH°	17.10	kJ/mol	Joback Calculated Property
ΔvapH°	81.43	kJ/mol	Relay (... Calculated Property
IE	8.69	eV	Relay (... Calculated Property
log10WS	-4.27		Relay (... Calculated Property
logPoct/wat	4.181		Crippen Calculated Property
McVol	225.250	ml/mol	McGowan Calculated Property
Pc	1845.16	kPa	Joback 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
Tboil	553.61	K	Relay (... Calculated Property
Tc	821.79	K	Relay (... Calculated Property
Tfus	351.90	K	Relay (... Calculated Property
Vc	0.805	m3/kmol	Relay (... Calculated Property

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)
• 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.