Chemical Properties of 2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate (CAS 57709-95-2)

InChI

InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3

InChI Key

XRKZFZWIYZDOQO-UHFFFAOYSA-N

Formula

C12H20O3

SMILES

CC(=O)OC1CC2CCC1(C)OC2(C)C

Molecular Weight¹

212.29

CAS

57709-95-2

Other Names

• exo-2-Hydroxycineole acetate

• 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.
• 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°	-198.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-544.73	kJ/mol	Joback Calculated Property
ΔfusH°	19.22	kJ/mol	Joback Calculated Property
ΔvapH°	53.22	kJ/mol	Joback Calculated Property
log10WS	-2.68		Crippen Calculated Property
logPoct/wat	2.286		Crippen Calculated Property
McVol	171.530	ml/mol	McGowan Calculated Property
Pc	2502.50	kPa	Joback Calculated Property
Inp	[1341.00; 1358.00]
Inp	1345.50		NIST
Inp	1358.00		NIST
Inp	1341.00		NIST
Inp	1343.00		NIST
Tboil	590.36	K	Joback Calculated Property
Tc	811.40	K	Joback Calculated Property
Tfus	391.89	K	Joback Calculated Property
Vc	0.644	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[472.00; 572.21]	J/mol×K	[590.36; 811.40]
Cp,gas	472.00	J/mol×K	590.36	Joback Calculated Property
Cp,gas	490.68	J/mol×K	627.20	Joback Calculated Property
Cp,gas	508.27	J/mol×K	664.04	Joback Calculated Property
Cp,gas	525.00	J/mol×K	700.88	Joback Calculated Property
Cp,gas	541.09	J/mol×K	737.72	Joback Calculated Property
Cp,gas	556.75	J/mol×K	774.56	Joback Calculated Property
Cp,gas	572.21	J/mol×K	811.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate.

Sources

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

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