Chemical Properties of Propanenitrile, 3,3'-iminobis- (CAS 111-94-4)

InChI

InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2

InChI Key

SBAJRGRUGUQKAF-UHFFFAOYSA-N

Formula

C6H9N3

SMILES

N#CCCNCCC#N

Molecular Weight¹

123.16

CAS

111-94-4

Other Names

• Bis(2-cyanoethyl)amine
• Propionitrile, 3,3'-iminodi-
• «beta»,«beta»'-Iminodipropionitrile
• Bis(«beta»-cyanoethyl)amine
• BBCE
• Di(2-Cyanoethyl)amine
• Ethanamine, 2-cyano-N-(2-cyanoethyl)-
• IDPN
• N,N-Bis(2-Cyanoethyl)amine
• 3,3'-Iminobis(propionitrile)
• 3,3'-Iminobis[propanenitrile]
• 3,3'-Iminodipropionitrile
• HN(CH2CH2CN)2
• Iminodipropionitrile
• Diethylamine, 2,2'-dicyano-
• Imino-«beta»,«beta»'-dipropionitrile
• Iminodipropanenitrile
• USAF A-8564
• 3,3'-Iminodipropanenitrile
• Bis-(2-kyanethyl)amin
• Di(2-cianoetil)ammina
• 2341 I.S.
• NSC 7770
• 3,3'-iminodipropiononitrile

• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	175.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.41	kJ/mol	Joback Calculated Property
ΔvapH°	70.40	kJ/mol	Relay (1.0) Calculated Property
IE	10.33	eV	Relay (1.0) Calculated Property
logPoct/wat	0.403		Crippen Calculated Property
McVol	108.140	ml/mol	McGowan Calculated Property
Tboil	569.00	K	Relay (1.0) Calculated Property
Tfus	[266.49; 267.45]	K
Tfus	267.45 ± 0.30	K	NIST
Tfus	266.49 ± 0.20	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[248.34; 290.49]	J/mol×K	[591.21; 799.57]
Cp,gas	248.34	J/mol×K	591.21	Joback Calculated Property
Cp,gas	256.40	J/mol×K	625.94	Joback Calculated Property
Cp,gas	264.03	J/mol×K	660.66	Joback Calculated Property
Cp,gas	271.24	J/mol×K	695.39	Joback Calculated Property
Cp,gas	278.04	J/mol×K	730.12	Joback Calculated Property
Cp,gas	284.45	J/mol×K	764.84	Joback Calculated Property
Cp,gas	290.49	J/mol×K	799.57	Joback Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[407.50; 478.20]	K	[0.10; 3.30]
Tboilr	408.00 ± 1.00	K	0.10	NIST
Tboilr	407.50 ± 0.50	K	0.10	NIST
Tboilr	478.20	K	3.30	NIST

Similar Compounds

Find more compounds similar to Propanenitrile, 3,3'-iminobis-.

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.
These property values are available through the Cheméo API. A free account gives you an access key.