Chemical Properties of 3-Cyanobenzaldehyde (CAS 24964-64-5)

InChI

InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H

InChI Key

HGZJJKZPPMFIBU-UHFFFAOYSA-N

Formula

C8H5NO

SMILES

N#Cc1cccc(C=O)c1

Molecular Weight¹

131.13

CAS

24964-64-5

Other Names

• Benzonitrile, 3-formyl-
• m-formylbenzonitrile

• ω : Acentric Factor.
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4592		Relay (1.0) Calculated Property
EA	[0.97; 1.01]	eV
EA	0.97 ± 0.09	eV	NIST
EA	1.01 ± 0.10	eV	NIST
ΔfG°	152.92	kJ/mol	Joback Calculated Property
ΔfH°gas	112.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.92	kJ/mol	Joback Calculated Property
ΔvapH°	67.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.98	eV	Relay (1.0) Calculated Property
log10WS	-1.42		Relay (1.0) Calculated Property
logPoct/wat	1.371		Crippen Calculated Property
McVol	102.770	ml/mol	McGowan Calculated Property
Pc	3805.69	kPa	Joback Calculated Property
Tboil	483.20	K	NIST
Tc	797.61	K	Relay (1.0) Calculated Property
Tfus	304.77	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[126.78; 277.75]	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			4.41000e+00
Coefficient B			5.34700e-01
Coefficient C			-3.37560e-04
Coefficient D			7.62000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	126.78	J/mol×K	273.00	Calculated Property
Cp,gas	154.70	J/mol×K	353.78	Calculated Property
Cp,gas	179.28	J/mol×K	434.56	Calculated Property
Cp,gas	200.74	J/mol×K	515.33	Calculated Property
Cp,gas	219.34	J/mol×K	596.11	Calculated Property
Cp,gas	235.31	J/mol×K	676.89	Calculated Property
Cp,gas	248.90	J/mol×K	757.67	Calculated Property
Cp,gas	260.34	J/mol×K	838.44	Calculated Property
Cp,gas	269.88	J/mol×K	919.22	Calculated Property
Cp,gas	277.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Cyanobenzaldehyde.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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