Chemical Properties of Methyl(1,1,2-trimethylpropyl)malononitrile (CAS 85688-96-6)

InChI

InChI=1S/C10H16N2/c1-8(2)9(3,4)10(5,6-11)7-12/h8H,1-5H3

InChI Key

ZMCKYPPOTHYZAA-UHFFFAOYSA-N

Formula

C10H16N2

SMILES

CC(C)C(C)(C)C(C)(C#N)C#N

Molecular Weight¹

164.25

CAS

85688-96-6

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-6239.01 ± 0.63	kJ/mol	NIST
ΔfH°gas	79.33 ± 0.96	kJ/mol	NIST
ΔfH°solid	17.30 ± 0.63	kJ/mol	NIST
ΔfusH°	6.32	kJ/mol	Joback Calculated Property
ΔsubH°	[62.00; 62.05]	kJ/mol
ΔsubH°	62.05 ± 0.71	kJ/mol	NIST
ΔsubH°	62.00	kJ/mol	NIST
ΔsubH°	62.00 ± 0.70	kJ/mol	NIST
ΔvapH°	60.10	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.722		Crippen Calculated Property
McVol	154.520	ml/mol	McGowan Calculated Property
Tboil	490.41	K	Relay (1.0) Calculated Property
Tfus	349.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[217.14; 491.67]	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			-2.28300e+01
Coefficient B			1.08100e+00
Coefficient C			-8.05000e-04
Coefficient D			2.38500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	217.14	J/mol×K	273.00	Calculated Property
Cp,gas	269.41	J/mol×K	353.78	Calculated Property
Cp,gas	314.48	J/mol×K	434.56	Calculated Property
Cp,gas	353.10	J/mol×K	515.33	Calculated Property
Cp,gas	386.03	J/mol×K	596.11	Calculated Property
Cp,gas	414.02	J/mol×K	676.89	Calculated Property
Cp,gas	437.82	J/mol×K	757.67	Calculated Property
Cp,gas	458.20	J/mol×K	838.44	Calculated Property
Cp,gas	475.90	J/mol×K	919.22	Calculated Property
Cp,gas	491.67	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl(1,1,2-trimethylpropyl)malononitrile.

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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