Chemical Properties of Benzonitrile, m-amino- (CAS 2237-30-1)

InChI

InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2

InChI Key

NJXPYZHXZZCTNI-UHFFFAOYSA-N

Formula

C7H6N2

SMILES

N#Cc1cccc(N)c1

Molecular Weight¹

118.14

CAS

2237-30-1

Other Names

• 3-Aminobenzonitrile
• 3-Cyanoaniline
• Benzonitrile, 3-amino-
• m-Aminobenzonitrile
• m-Anthranilonitrile
• m-Cyanoaniline

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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).
• 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	0.4810		Relay (1.0) Calculated Property
PAff	842.30	kJ/mol	NIST
BasG	810.40	kJ/mol	NIST
ΔfG°	310.47	kJ/mol	Joback Calculated Property
ΔfH°gas	243.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.24	kJ/mol	Joback Calculated Property
ΔvapH°	69.04	kJ/mol	Relay (1.0) Calculated Property
IE	8.61 ± 0.05	eV	NIST
log10WS	-1.23		Relay (1.0) Calculated Property
logPoct/wat	1.140		Crippen Calculated Property
McVol	97.090	ml/mol	McGowan Calculated Property
Pc	4205.63	kPa	Joback Calculated Property
Tboil	[562.00; 562.20]	K
Tboil	562.20	K	NIST
Tboil	562.00 ± 1.00	K	NIST
Tc	808.93	K	Relay (1.0) Calculated Property
Tfus	[325.15; 326.65]	K
Tfus	325.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	326.50 ± 0.50	K	NIST
Tfus	326.65 ± 2.00	K	NIST

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	[121.02; 271.35]	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			4.10000e-01
Coefficient B			5.27100e-01
Coefficient C			-3.33560e-04
Coefficient D			7.74000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	121.02	J/mol×K	273.00	Calculated Property
Cp,gas	148.57	J/mol×K	353.78	Calculated Property
Cp,gas	172.83	J/mol×K	434.56	Calculated Property
Cp,gas	194.05	J/mol×K	515.33	Calculated Property
Cp,gas	212.49	J/mol×K	596.11	Calculated Property
Cp,gas	228.37	J/mol×K	676.89	Calculated Property
Cp,gas	241.96	J/mol×K	757.67	Calculated Property
Cp,gas	253.49	J/mol×K	838.44	Calculated Property
Cp,gas	263.20	J/mol×K	919.22	Calculated Property
Cp,gas	271.35	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzonitrile, m-amino-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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