Chemical Properties of Propanenitrile, 3-hydroxy- (CAS 109-78-4)

InChI

InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2

InChI Key

WSGYTJNNHPZFKR-UHFFFAOYSA-N

Formula

C3H5NO

SMILES

N#CCCO

Molecular Weight¹

71.08

CAS

109-78-4

Other Names

• 1-Cyano-2-hydroxyethane
• 2-Cyano-1-ethanol
• 2-Cyanoethanol
• 2-Cyanoethyl alcohol
• 2-Hydroxycyanoethane
• 2-Hydroxyethyl cyanide
• 2-Hydroxyethylkyanid
• 3-Hydroxyacrylonitrile
• 3-Hydroxypropionitrile
• 3-hydroxypropanenitrile
• 3-hydroxypropiononitrile
• Glycol cyanohydrin
• Hydracrylonitrile
• Hydroxypropanenitrile
• Methanolacetonitrile
• NSC 2598
• Propionitrile, 3-hydroxy-
• USAF RH-7
• beta-Hpn
• beta-Hpn3
• ethylene cyanohydrin
• «beta»-Cyanoethanol
• «beta»-Hydroxypropionitrile

• ω : Acentric Factor.
• C_p,gas : Ideal gas 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6085		Relay (1.0) Calculated Property
ΔfG°	-29.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-109.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.12	kJ/mol	Joback Calculated Property
ΔvapH°	62.30 ± 0.50	kJ/mol	NIST
IE	11.56	eV	Relay (1.0) Calculated Property
log10WS	1.34		Relay (1.0) Calculated Property
logPoct/wat	-0.108		Crippen Calculated Property
McVol	60.380	ml/mol	McGowan Calculated Property
Pc	4829.24	kPa	Joback Calculated Property
Tboil	[501.20; 502.85]	K
Tboil	501.20	K	NIST
Tboil	502.85	K	NIST
Tc	719.73	K	Relay (1.0) Calculated Property
Tfus	226.95	K	NIST
Vc	0.228	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	53.40	kJ/mol	412.50	NIST
Pvap	[0.02; 0.58]	kPa	[306.30; 361.80]
Pvap	0.02	kPa	306.30	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.02	kPa	311.30	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.03	kPa	314.30	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.04	kPa	317.30	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.04	kPa	318.60	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.05	kPa	321.40	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.05	kPa	321.70	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.05	kPa	323.30	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.06	kPa	325.40	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.06	kPa	326.30	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.08	kPa	328.60	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.09	kPa	331.40	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.09	kPa	331.40	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.11	kPa	333.40	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.13	kPa	336.30	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.12	kPa	336.40	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.14	kPa	338.50	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.16	kPa	340.40	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.18	kPa	341.50	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.20	kPa	343.40	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.26	kPa	346.60	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.34	kPa	351.70	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.44	kPa	356.80	Experimental and computational thermochemical study of 3-hydroxypropanenitrile
Pvap	0.58	kPa	361.80	Experimental and computational thermochemical study of 3-hydroxypropanenitrile

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[83.00; 169.25]	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			2.24520e+01
Coefficient B			2.57600e-01
Coefficient C			-1.38800e-04
Coefficient D			2.80000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	83.00	J/mol×K	273.00	Calculated Property
Cp,gas	97.45	J/mol×K	353.78	Calculated Property
Cp,gas	110.48	J/mol×K	434.56	Calculated Property
Cp,gas	122.17	J/mol×K	515.33	Calculated Property
Cp,gas	132.62	J/mol×K	596.11	Calculated Property
Cp,gas	141.91	J/mol×K	676.89	Calculated Property
Cp,gas	150.13	J/mol×K	757.67	Calculated Property
Cp,gas	157.36	J/mol×K	838.44	Calculated Property
Cp,gas	163.71	J/mol×K	919.22	Calculated Property
Cp,gas	169.25	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[372.91; 529.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.79216e+01
Coefficient B			-6.94952e+03
Coefficient C			2.11910e+01
Temperature range, min.			372.91
Temperature range, max.			529.91
Pvap	1.33	kPa	372.91	Calculated Property
Pvap	2.82	kPa	390.35	Calculated Property
Pvap	5.60	kPa	407.80	Calculated Property
Pvap	10.54	kPa	425.24	Calculated Property
Pvap	18.92	kPa	442.69	Calculated Property
Pvap	32.57	kPa	460.13	Calculated Property
Pvap	53.96	kPa	477.58	Calculated Property
Pvap	86.41	kPa	495.02	Calculated Property
Pvap	134.18	kPa	512.47	Calculated Property
Pvap	202.63	kPa	529.91	Calculated Property
Pvap	[0.13; 99.72]	kPa	[331.90; 494.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.94540e+01
Coefficient B			-7.82081e+03
Coefficient C			3.25950e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			331.90
Temperature range, max.			494.00
Pvap	0.13	kPa	331.90	Calculated Property
Pvap	0.37	kPa	349.91	Calculated Property
Pvap	0.93	kPa	367.92	Calculated Property
Pvap	2.15	kPa	385.93	Calculated Property
Pvap	4.66	kPa	403.94	Calculated Property
Pvap	9.47	kPa	421.96	Calculated Property
Pvap	18.25	kPa	439.97	Calculated Property
Pvap	33.51	kPa	457.98	Calculated Property
Pvap	58.93	kPa	475.99	Calculated Property
Pvap	99.72	kPa	494.00	Calculated Property

Similar Compounds

Find more compounds similar to Propanenitrile, 3-hydroxy-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Experimental and computational thermochemical study of 3-hydroxypropanenitrile
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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