Chemical Properties of ((1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl)methyl acetate (CAS 54999-63-2)

InChI

InChI=1S/C12H20O2/c1-8(2)6-10-11(12(10,4)5)7-14-9(3)13/h6,10-11H,7H2,1-5H3/t10-,11-/m0/s1

InChI Key

OTWVMTYIYNDIOQ-QWRGUYRKSA-N

Formula

C12H20O2

SMILES

CC(=O)OCC1C(C=C(C)C)C1(C)C

Molecular Weight¹

196.29

CAS

54999-63-2

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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	[239.69; 616.06]	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			-8.48390e+01
Coefficient B			1.49880e+00
Coefficient C			-1.26250e-03
Coefficient D			4.64600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	239.69	J/mol×K	273.00	Calculated Property
Cp,gas	307.96	J/mol×K	353.78	Calculated Property
Cp,gas	366.19	J/mol×K	434.56	Calculated Property
Cp,gas	415.85	J/mol×K	515.33	Calculated Property
Cp,gas	458.40	J/mol×K	596.11	Calculated Property
Cp,gas	495.32	J/mol×K	676.89	Calculated Property
Cp,gas	528.08	J/mol×K	757.67	Calculated Property
Cp,gas	558.14	J/mol×K	838.44	Calculated Property
Cp,gas	586.98	J/mol×K	919.22	Calculated Property
Cp,gas	616.06	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to ((1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl)methyl 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

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