Chemical Properties of Propiolonitrile (CAS 1070-71-9)

InChI

InChI=1S/C3HN/c1-2-3-4/h1H

InChI Key

LNDJVIYUJOJFSO-UHFFFAOYSA-N

Formula

C3HN

SMILES

C#CC#N

Molecular Weight¹

51.05

CAS

1070-71-9

Other Names

• 2-Propynenitrile
• Cyanaethylene
• Cyanoacetylene
• Cyanoethyne
• HC«equiv»CCN
• HC«equiv»CCN
• Propynenitrile

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas 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_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).
• P_vap : Vapor 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
PAff	751.20	kJ/mol	NIST
BasG	720.50	kJ/mol	NIST
EA	[1.04; 2.56]	eV
EA	1.04 ± 0.05	eV	NIST
EA	2.56 ± 0.22	eV	NIST
ΔfG°	330.63	kJ/mol	Joback Calculated Property
ΔfH°gas	354.00	kJ/mol	NIST
ΔfusH°	8.01	kJ/mol	Joback Calculated Property
ΔvapH°	32.61	kJ/mol	Joback Calculated Property
IE	[11.56; 11.75]	eV
IE	11.62 ± 0.03	eV	NIST
IE	11.56 ± 0.04	eV	NIST
IE	11.64 ± 0.01	eV	NIST
IE	11.60	eV	NIST
IE	11.60 ± 0.01	eV	NIST
IE	11.60 ± 0.20	eV	NIST
IE	Outlier 11.75	eV	NIST
log10WS	-0.74		Crippen Calculated Property
logPoct/wat	0.143		Crippen Calculated Property
McVol	45.910	ml/mol	McGowan Calculated Property
Pc	5228.24	kPa	Joback Calculated Property
Inp	[421.00; 447.60]
Inp	447.60		NIST
Inp	421.00		NIST
Inp	424.00		NIST
Inp	447.60		NIST
Tboil	315.70	K	NIST
Tc	568.69	K	Joback Calculated Property
Tfus	235.53	K	Joback Calculated Property
Vc	0.192	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[65.83; 77.69]	J/mol×K	[360.24; 568.69]
Cp,gas	65.83	J/mol×K	360.24	Joback Calculated Property
Cp,gas	68.15	J/mol×K	394.98	Joback Calculated Property
Cp,gas	70.31	J/mol×K	429.72	Joback Calculated Property
Cp,gas	72.34	J/mol×K	464.47	Joback Calculated Property
Cp,gas	74.24	J/mol×K	499.21	Joback Calculated Property
Cp,gas	76.02	J/mol×K	533.95	Joback Calculated Property
Cp,gas	77.69	J/mol×K	568.69	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[238.66; 336.89]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.23002e+01
Coefficient B			-1.64157e+03
Coefficient C			-1.02005e+02
Temperature range, min.			238.66
Temperature range, max.			336.89
Pvap	1.33	kPa	238.66	Calculated Property
Pvap	3.24	kPa	249.57	Calculated Property
Pvap	6.97	kPa	260.49	Calculated Property
Pvap	13.59	kPa	271.40	Calculated Property
Pvap	24.44	kPa	282.32	Calculated Property
Pvap	41.09	kPa	293.23	Calculated Property
Pvap	65.32	kPa	304.15	Calculated Property
Pvap	99.02	kPa	315.06	Calculated Property
Pvap	144.14	kPa	325.98	Calculated Property
Pvap	202.62	kPa	336.89	Calculated Property

Similar Compounds

Find more compounds similar to Propiolonitrile.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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