Chemical Properties of Bicyclo[3.1.0]hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate (CAS 3536-54-7)

InChI

InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3

InChI Key

PBWRFXQNNGSAQG-UHFFFAOYSA-N

Formula

C12H18O2

SMILES

C=C1C(OC(C)=O)CC2(C(C)C)CC12

Molecular Weight¹

194.27

CAS

3536-54-7

Other Names

• 4(10)-Thujen-3-ol, acetate
• Sabinyl acetate
• «beta»-Sabinyl 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_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	17.57	kJ/mol	Joback Calculated Property
logPoct/wat	2.540		Crippen Calculated Property
McVol	161.360	ml/mol	McGowan Calculated Property
Inp	[1262.00; 1302.00]
Inp	1287.00		NIST
Inp	1298.00		NIST
Inp	1289.00		NIST
Inp	1276.00		NIST
Inp	1302.00		NIST
Inp	1263.00		NIST
Inp	1285.00		NIST
Inp	1291.00		NIST
Inp	1262.00		NIST
Inp	1301.00		NIST
Inp	1266.00		NIST
Inp	1298.00		NIST
Inp	1292.00		NIST
Inp	1287.00		NIST
Inp	1288.00		NIST
Inp	1289.00		NIST
Inp	1293.00		NIST
Inp	1291.00		NIST
Inp	1262.00		NIST
Inp	1295.00		NIST
Inp	1291.00		NIST
Inp	1291.00		NIST
Inp	1295.00		NIST
Inp	1277.00		NIST
Inp	1262.00		NIST
Inp	1287.00		NIST
Inp	1295.00		NIST
Inp	1262.00		NIST
Ip	[1615.00; 1665.00]
Ip	1665.00		NIST
Ip	1660.00		NIST
Ip	Outlier 1615.00		NIST
Ip	Outlier 1617.00		NIST
Ip	1658.00		NIST
Ip	1651.00		NIST
Ip	1651.00		NIST
Ip	1658.00		NIST
Ip	1658.00		NIST
Ip	1658.00		NIST
Ip	1658.00		NIST
Ip	1658.00		NIST
Ip	1658.00		NIST
Ip	1658.00		NIST
Ip	1658.00		NIST
Ip	1658.00		NIST
Ip	1658.00		NIST
Ip	1651.00		NIST
Ip	1658.00		NIST
Ip	1651.00		NIST
Ip	Outlier 1617.00		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, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[224.03; 588.62]	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			-1.06540e+02
Coefficient B			1.54466e+00
Coefficient C			-1.36280e-03
Coefficient D			5.13300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	224.03	J/mol×K	273.00	Calculated Property
Cp,gas	292.09	J/mol×K	353.78	Calculated Property
Cp,gas	349.47	J/mol×K	434.56	Calculated Property
Cp,gas	397.81	J/mol×K	515.33	Calculated Property
Cp,gas	438.71	J/mol×K	596.11	Calculated Property
Cp,gas	473.81	J/mol×K	676.89	Calculated Property
Cp,gas	504.73	J/mol×K	757.67	Calculated Property
Cp,gas	533.09	J/mol×K	838.44	Calculated Property
Cp,gas	560.51	J/mol×K	919.22	Calculated Property
Cp,gas	588.62	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.0]hexan-3-ol, 4-methylene-1-(1-methylethyl)-, 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.
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