Chemical Properties of Cyanoacetic acid, 1-methylcyclohexyl, ethyl ester

InChI

InChI=1S/C12H19NO2/c1-3-15-11(14)10(9-13)12(2)7-5-4-6-8-12/h10H,3-8H2,1-2H3

InChI Key

ROHCCJIABRKISQ-UHFFFAOYSA-N

Formula

C12H19NO2

SMILES

CCOC(=O)C(C#N)C1(C)CCCCC1

Molecular Weight¹

209.28

Other Names

• Acetic acid, 2-cyano-2-(1-methylcyclohexyl), ethyl ester

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-396.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.72	kJ/mol	Joback Calculated Property
ΔvapH°	78.58	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.660		Crippen Calculated Property
McVol	177.900	ml/mol	McGowan Calculated Property
Inp	[1489.00; 1508.00]
Inp	1489.00		NIST
Inp	1498.00		NIST
Inp	1508.00		NIST
Inp	1489.00		NIST
I	[2005.00; 2095.00]
I	2005.00		NIST
I	2050.00		NIST
I	2095.00		NIST
I	2005.00		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	[235.40; 615.95]	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			-8.28890e+01
Coefficient B			1.44374e+00
Coefficient C			-1.12020e-03
Coefficient D			3.75300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	235.40	J/mol×K	273.00	Calculated Property
Cp,gas	304.29	J/mol×K	353.78	Calculated Property
Cp,gas	363.76	J/mol×K	434.56	Calculated Property
Cp,gas	414.99	J/mol×K	515.33	Calculated Property
Cp,gas	459.18	J/mol×K	596.11	Calculated Property
Cp,gas	497.50	J/mol×K	676.89	Calculated Property
Cp,gas	531.16	J/mol×K	757.67	Calculated Property
Cp,gas	561.33	J/mol×K	838.44	Calculated Property
Cp,gas	589.20	J/mol×K	919.22	Calculated Property
Cp,gas	615.95	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyanoacetic acid, 1-methylcyclohexyl, ethyl ester.

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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