Chemical Properties of Bicyclo[3.1.1]hept-2-en-4-ol, 2,6,6-trimethyl-, acetate

InChI

InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3

InChI Key

OZBFUQLOVFXDNK-UHFFFAOYSA-N

Formula

C12H18O2

SMILES

CC(=O)OC1C=C(C)C2CC1C2(C)C

Molecular Weight¹

194.27

Other Names

• verbenyl acetate
• verbenol acetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	22.05	kJ/mol	Joback Calculated Property
ΔvapH°	68.66	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.540		Crippen Calculated Property
McVol	161.360	ml/mol	McGowan Calculated Property
Inp	[1282.00; 1321.00]
Inp	1292.00		NIST
Inp	1293.00		NIST
Inp	1297.00		NIST
Inp	1294.00		NIST
Inp	1294.00		NIST
Inp	1287.00		NIST
Inp	1293.00		NIST
Inp	1298.00		NIST
Inp	1293.00		NIST
Inp	1290.00		NIST
Inp	1282.00		NIST
Inp	1293.00		NIST
Inp	1294.00		NIST
Inp	1290.00		NIST
Inp	1282.00		NIST
Inp	Outlier 1321.00		NIST
Inp	1282.00		NIST
Ip	1690.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[221.29; 594.09]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.04250e+02
Coefficient B			1.50468e+00
Coefficient C			-1.27044e-03
Coefficient D			4.64100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	221.29	J/mol×K	273.00	Calculated Property
Cp,gas	289.62	J/mol×K	353.78	Calculated Property
Cp,gas	347.79	J/mol×K	434.56	Calculated Property
Cp,gas	397.29	J/mol×K	515.33	Calculated Property
Cp,gas	439.57	J/mol×K	596.11	Calculated Property
Cp,gas	476.10	J/mol×K	676.89	Calculated Property
Cp,gas	508.35	J/mol×K	757.67	Calculated Property
Cp,gas	537.78	J/mol×K	838.44	Calculated Property
Cp,gas	565.88	J/mol×K	919.22	Calculated Property
Cp,gas	594.09	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.1]hept-2-en-4-ol, 2,6,6-trimethyl-, acetate.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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