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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5273		Relay (1.0) Calculated Property
ΔfG°	-5.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-444.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.16	kJ/mol	Joback Calculated Property
ΔvapH°	86.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-4.55		Relay (1.0) Calculated Property
logPoct/wat	3.932		Crippen Calculated Property
McVol	234.260	ml/mol	McGowan Calculated Property
Pc	1614.17	kPa	Joback Calculated Property
Inp	[1781.00; 1811.00]
Inp	1781.00		NIST
Inp	1796.00		NIST
Inp	1811.00		NIST
Inp	1781.00		NIST
Tboil	576.90	K	Relay (1.0) Calculated Property
Tc	800.51	K	Relay (1.0) Calculated Property
Tfus	395.36	K	Relay (1.0) Calculated Property
Vc	0.808	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[716.00; 820.00]	J/mol×K	[755.30; 977.05]
Cp,gas	716.00	J/mol×K	755.30	Joback Calculated Property
Cp,gas	735.09	J/mol×K	792.26	Joback Calculated Property
Cp,gas	753.30	J/mol×K	829.22	Joback Calculated Property
Cp,gas	770.75	J/mol×K	866.17	Joback Calculated Property
Cp,gas	787.60	J/mol×K	903.13	Joback Calculated Property
Cp,gas	803.96	J/mol×K	940.09	Joback Calculated Property
Cp,gas	820.00	J/mol×K	977.05	Joback 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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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