Chemical Properties of Myraldyl acetate 1

InChI

InChI=1S/C15H24O2/c1-12(2)6-4-7-14-8-5-9-15(10-14)11-17-13(3)16/h6,8,15H,4-5,7,9-11H2,1-3H3

InChI Key

IIUKCYITROTKFB-UHFFFAOYSA-N

Formula

C15H24O2

SMILES

CC(=O)OCC1CCC=C(CCC=C(C)C)C1

Molecular Weight¹

236.35

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.54	kJ/mol	Joback Calculated Property
logPoct/wat	4.022		Crippen Calculated Property
McVol	210.190	ml/mol	McGowan Calculated Property
Inp	[1682.90; 1704.00]
Inp	1682.90		NIST
Inp	1704.00		NIST
I	[2166.00; 2199.00]
I	2166.00		NIST
I	2199.00		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	[284.13; 721.18]	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			-4.27370e+01
Coefficient B			1.40056e+00
Coefficient C			-7.84940e-04
Coefficient D			1.48300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	284.13	J/mol×K	273.00	Calculated Property
Cp,gas	361.07	J/mol×K	353.78	Calculated Property
Cp,gas	429.83	J/mol×K	434.56	Calculated Property
Cp,gas	490.86	J/mol×K	515.33	Calculated Property
Cp,gas	544.64	J/mol×K	596.11	Calculated Property
Cp,gas	591.64	J/mol×K	676.89	Calculated Property
Cp,gas	632.32	J/mol×K	757.67	Calculated Property
Cp,gas	667.16	J/mol×K	838.44	Calculated Property
Cp,gas	696.63	J/mol×K	919.22	Calculated Property
Cp,gas	721.18	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Myraldyl acetate 1.

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.
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