Chemical Properties of theaspirane (CAS 36431-72-8)

InChI

InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3

InChI Key

GYUZHTWCNKINPY-UHFFFAOYSA-N

Formula

C13H22O

SMILES

CC1=CCCC(C)(C)C12CCC(C)O2

Molecular Weight¹

194.31

CAS

36431-72-8

Other Names

• 2,6,10,10-Tetramethyl-1-oxa-spiro[4.5]-dec-6-ene
• Theaspirane (Isomer 2)
• Theaspirane (Isomer 1)

• 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°	14.58	kJ/mol	Joback Calculated Property
logPoct/wat	3.690		Crippen Calculated Property
McVol	173.880	ml/mol	McGowan Calculated Property
Inp	[1288.00; 1315.00]
Inp	1298.10		NIST
Inp	1302.50		NIST
Inp	1305.20		NIST
Inp	1302.00		NIST
Inp	1298.00		NIST
Inp	1288.00		NIST
Inp	1298.00		NIST
Inp	Outlier 1315.00		NIST
Inp	1302.00		NIST
Inp	1288.00		NIST
Ip	[1496.00; 1540.00]
Ip	1496.00		NIST
Ip	1533.00		NIST
Ip	1540.00		NIST
Ip	1500.00		NIST
Ip	1523.00		NIST
Ip	1529.00		NIST
Ip	1540.00		NIST
Ip	1523.00		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	[222.65; 663.10]	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			-1.84540e+02
Coefficient B			1.94108e+00
Coefficient C			-1.85434e-03
Coefficient D			7.60900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	222.65	J/mol×K	273.00	Calculated Property
Cp,gas	303.78	J/mol×K	353.78	Calculated Property
Cp,gas	371.24	J/mol×K	434.56	Calculated Property
Cp,gas	427.44	J/mol×K	515.33	Calculated Property
Cp,gas	474.80	J/mol×K	596.11	Calculated Property
Cp,gas	515.72	J/mol×K	676.89	Calculated Property
Cp,gas	552.60	J/mol×K	757.67	Calculated Property
Cp,gas	587.85	J/mol×K	838.44	Calculated Property
Cp,gas	623.89	J/mol×K	919.22	Calculated Property
Cp,gas	663.10	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to theaspirane.

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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