Chemical Properties of Propanedinitrile (CAS 109-77-3)

InChI

InChI=1S/C3H2N2/c4-2-1-3-5/h1H2

InChI Key

CUONGYYJJVDODC-UHFFFAOYSA-N

Formula

C3H2N2

SMILES

N#CCC#N

Molecular Weight¹

66.06

CAS

109-77-3

Other Names

• CH2(CN)2
• Dwumetylosulfotlenku
• Malonic acid dinitrile
• Malonic dinitrile
• Malonitrile
• Malonodinitrile
• Methane, dicyano-
• Methylene cyanide
• NSC 3769
• Nitril kyseliny malonove
• Rcra waste number U149
• UN 2647
• USAF A-4600
• USAF KF-19
• cyanoacetonitrile
• dicyanomethane
• malononitrile
• methylenedinitrile

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fH°_solid : Solid 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_subH° : Enthalpy of sublimation 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4679		Relay (1.0) Calculated Property
PAff	723.00	kJ/mol	NIST
BasG	694.10	kJ/mol	NIST
ΔcH°solid	[-1654.20; -1653.00]	kJ/mol
ΔcH°solid	-1654.20 ± 0.20	kJ/mol	NIST
ΔcH°solid	-1653.00 ± 1.00	kJ/mol	NIST
ΔfG°	240.74	kJ/mol	Joback Calculated Property
ΔfH°gas	[266.00; 266.30]	kJ/mol
ΔfH°gas	266.30 ± 1.00	kJ/mol	NIST
ΔfH°gas	266.00 ± 2.00	kJ/mol	NIST
ΔfH°solid	[186.00; 187.90]	kJ/mol
ΔfH°solid	187.90 ± 0.20	kJ/mol	NIST
ΔfH°solid	186.00 ± 1.00	kJ/mol	NIST
ΔfusH°	10.70	kJ/mol	Fusion and solid-to-solid transitions of a homologous series of alkane-a,w-dinitriles
ΔsubH°	[78.20; 80.00]	kJ/mol
ΔsubH°	78.37 ± 0.96	kJ/mol	NIST
ΔsubH°	78.40	kJ/mol	NIST
ΔsubH°	78.20 ± 1.00	kJ/mol	NIST
ΔsubH°	79.10 ± 0.80	kJ/mol	NIST
ΔsubH°	80.00	kJ/mol	NIST
ΔvapH°	49.64	kJ/mol	Relay (1.0) Calculated Property
IE	[12.70; 12.88]	eV
IE	12.80 ± 0.10	eV	NIST
IE	12.70	eV	NIST
IE	12.88	eV	NIST
log10WS	0.57		Relay (1.0) Calculated Property
logPoct/wat	0.424		Crippen Calculated Property
McVol	55.890	ml/mol	McGowan Calculated Property
Pc	4130.29	kPa	Joback Calculated Property
Inp	801.00		NIST
S°solid,1 bar	130.96	J/mol×K	NIST
Tboil	[491.70; 493.20]	K
Tboil	493.20	K	NIST
Tboil	491.70	K	NIST
Tc	588.31	K	Relay (1.0) Calculated Property
Tfus	[304.00; 307.60]	K
Tfus	304.80	K	KDB
Tfus	305.00 ± 2.00	K	NIST
Tfus	304.00 ± 3.00	K	NIST
Tfus	307.60 ± 0.60	K	NIST
Tfus	304.65 ± 1.50	K	NIST
Ttriple	[304.91; 304.99]	K
Ttriple	304.91 ± 0.06	K	NIST
Ttriple	304.98 ± 0.02	K	NIST
Ttriple	304.99 ± 0.02	K	NIST
Ttriple	304.91 ± 0.06	K	NIST
Ttriple	304.98 ± 0.02	K	NIST
Vc	0.238	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[92.97; 110.56]	J/mol×K	[472.40; 690.62]
Cp,gas	92.97	J/mol×K	472.40	Joback Calculated Property
Cp,gas	96.28	J/mol×K	508.77	Joback Calculated Property
Cp,gas	99.44	J/mol×K	545.14	Joback Calculated Property
Cp,gas	102.44	J/mol×K	581.51	Joback Calculated Property
Cp,gas	105.29	J/mol×K	617.88	Joback Calculated Property
Cp,gas	108.00	J/mol×K	654.25	Joback Calculated Property
Cp,gas	110.56	J/mol×K	690.62	Joback Calculated Property
Cp,solid	110.29	J/mol×K	298.15	NIST
ΔfusH	[10.70; 10.80]	kJ/mol	[305.00; 305.00]
ΔfusH	10.70	kJ/mol	305.00	NIST
ΔfusH	10.80	kJ/mol	305.00	NIST
ΔfusH	10.80	kJ/mol	305.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[363.09; 523.97]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.58259e+01
Coefficient B			-5.23199e+03
Coefficient C			-2.63730e+01
Temperature range, min.			363.09
Temperature range, max.			523.97
Pvap	1.33	kPa	363.09	Calculated Property
Pvap	2.92	kPa	380.97	Calculated Property
Pvap	5.92	kPa	398.84	Calculated Property
Pvap	11.27	kPa	416.72	Calculated Property
Pvap	20.27	kPa	434.59	Calculated Property
Pvap	34.71	kPa	452.47	Calculated Property
Pvap	56.90	kPa	470.34	Calculated Property
Pvap	89.79	kPa	488.22	Calculated Property
Pvap	136.94	kPa	506.09	Calculated Property
Pvap	202.63	kPa	523.97	Calculated Property

Similar Compounds

Find more compounds similar to Propanedinitrile.

Mixtures

• Propanedinitrile + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Fusion and solid-to-solid transitions of a homologous series of alkane-a,w-dinitriles
• Liquid-Liquid Equilibria in Binary Mixtures of Water with Malonitrile, Succinonitrile, and Glutaronitrile
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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