Chemical Properties of Propanenitrile, 2,2-dimethyl- (CAS 630-18-2)

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InChI

InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3

InChI Key

JAMNHZBIQDNHMM-UHFFFAOYSA-N

Formula

C5H9N

SMILES

CC(C)(C)C#N

Molecular Weight¹

83.13

CAS

630-18-2

Other Names

• (CH3)3C-CN
• 2,2-Dimethylpropanenitrile
• 2,2-Dimethylpropionitrile
• 2-Cyano-2-methylpropane
• NSC 890
• Pivalonitrile
• Trimethylacetonitrile
• tert-Butyl cyanide
• tert-Butylnitrile

Sources

• Joback Method
• NIST Webbook
• Crippen Method

• PAff: Proton affinity (kJ/mol).
• BasG: Gas basicity (kJ/mol).
• Δ_cH°_liquid: Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas: Ideal gas heat capacity (J/mol×K).
• C_p,liquid: Liquid phase heat capacity (J/mol×K).
• EA: Electron affinity (eV).
• Δ_fG°: Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas: Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid: Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH°: Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH: Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH°: Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH: Enthalpy of vaporization at a given temperature (kJ/mol).
• logP_oct/wat: Octanol/Water partition coefficient.
• P_c: Critical Pressure (kPa).
• Δ_fusS: Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid: Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil: Normal Boiling Point Temperature (K).
• T_c: Critical Temperature (K).
• T_fus: Normal melting (fusion) point (K).
• T_triple: Triple Point Temperature (K).
• V_c: Critical Volume (m³/kg-mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	810.90	kJ/mol	NIST
BasG	780.20	kJ/mol	NIST
ΔcH°liquid	-3213.90 ± 0.71	kJ/mol	NIST
EA	0.01 ± 0.00	eV	NIST
ΔfG°	127.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-3.30	kJ/mol	NIST
ΔfH°liquid	-39.90	kJ/mol	NIST
ΔfusH°	2.80	kJ/mol	Joback Calculated Property
ΔvapH°	[36.60; 37.80]	kJ/mol
ΔvapH°	37.50	kJ/mol	NIST
ΔvapH°	36.70	kJ/mol	NIST
ΔvapH°	36.60	kJ/mol	NIST
ΔvapH°	37.35 ± 0.03	kJ/mol	NIST
ΔvapH°	37.80	kJ/mol	NIST
logPoct/wat	1.556		Crippen Calculated Property
Pc	3443.98	kPa	Joback Calculated Property
S°liquid	232.00	J/mol×K	NIST
Tboil	[332.10; 379.20]	K
Tboil	378.70	K	NIST
Tboil	379.20	K	NIST
Tboil	376.70 ± 5.00	K	NIST
Tboil	377.70 ± 3.00	K	NIST
Tboil	Outlier 332.10 ± 1.00	K	NIST
Tboil	378.70 ± 4.00	K	NIST
Tc	616.42	K	Joback Calculated Property
Tfus	288.65 ± 2.00	K	NIST
Ttriple	292.13 ± 0.02	K	NIST
Vc	0.331	m3/kg-mol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	155.24	J/mol×K	412.65	Joback Calculated Property
Cp,liquid	153.30	J/mol×K	297.0	NIST
Cp,liquid	179.37	J/mol×K	298.15	NIST
ΔfusH	0.23	kJ/mol	213.0	NIST
ΔfusH	1.91	kJ/mol	232.7	NIST
ΔfusH	9.29	kJ/mol	292.1	NIST
ΔvapH	37.00	kJ/mol	332.0	NIST
ΔvapH	36.50	kJ/mol	342.0	NIST
ΔvapH	32.40	kJ/mol	379.2	NIST
ΔfusS	1.09	J/mol×K	213.0	NIST
ΔfusS	7.78	J/mol×K	232.7	NIST
ΔfusS	31.80	J/mol×K	292.1	NIST

Molecular Descriptors

Joback and Reid Groups
-CN	1
-CH3	3
>C<	1

Similar Compounds

Find more compounds similar to Propanenitrile, 2,2-dimethyl-.

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.