Chemical Properties of Acetic acid, 2-cyano-2-[1-methyl-4-(1,1-dimethylethyl)cyclohexyl], ethyl ester, # 2

InChI

InChI=1S/C16H27NO2/c1-6-19-14(18)13(11-17)16(5)9-7-12(8-10-16)15(2,3)4/h12-13H,6-10H2,1-5H3

InChI Key

YIKKFVFXWIZXKG-UHFFFAOYSA-N

Formula

C16H27NO2

SMILES

CCOC(=O)C(C#N)C1(C)CCC(C(C)(C)C)CC1

Molecular Weight¹

265.39

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-444.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.74	kJ/mol	Joback Calculated Property
ΔvapH°	88.53	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.932		Crippen Calculated Property
McVol	234.260	ml/mol	McGowan Calculated Property
Inp	[1781.00; 1811.00]
Inp	1781.00		NIST
Inp	1796.00		NIST
Inp	1811.00		NIST
Inp	1781.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[321.06; 830.44]	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			-1.05059e+02
Coefficient B			1.92310e+00
Coefficient C			-1.45420e-03
Coefficient D			4.66600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	321.06	J/mol×K	273.00	Calculated Property
Cp,gas	413.95	J/mol×K	353.78	Calculated Property
Cp,gas	494.32	J/mol×K	434.56	Calculated Property
Cp,gas	563.65	J/mol×K	515.33	Calculated Property
Cp,gas	623.41	J/mol×K	596.11	Calculated Property
Cp,gas	675.09	J/mol×K	676.89	Calculated Property
Cp,gas	720.16	J/mol×K	757.67	Calculated Property
Cp,gas	760.09	J/mol×K	838.44	Calculated Property
Cp,gas	796.36	J/mol×K	919.22	Calculated Property
Cp,gas	830.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, 2-cyano-2-[1-methyl-4-(1,1-dimethylethyl)cyclohexyl], ethyl ester, # 2.

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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