Chemical Properties of Benzoic acid, 2(methylamino)methyl

InChI

InChI=1S/C9H11NO2/c1-10-6-7-4-2-3-5-8(7)9(11)12/h2-5,10H,6H2,1H3,(H,11,12)

InChI Key

OEPGNWSDEDOQHX-UHFFFAOYSA-N

Formula

C9H11NO2

SMILES

CNCc1ccccc1C(=O)O

Molecular Weight¹

165.19

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-270.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.96	kJ/mol	Joback Calculated Property
ΔvapH°	91.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.53	eV	Relay (1.0) Calculated Property
log10WS	-0.69		Relay (1.0) Calculated Property
logPoct/wat	1.104		Crippen Calculated Property
McVol	131.330	ml/mol	McGowan Calculated Property
Inp	[1484.00; 1484.00]
Inp	1484.00		NIST
Inp	1484.00		NIST
Tboil	568.20	K	Relay (1.0) Calculated Property
Tc	804.12	K	Relay (1.0) Calculated Property
Tfus	426.97	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[171.51; 409.75]	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			-2.15090e+01
Coefficient B			8.47420e-01
Coefficient C			-5.51160e-04
Coefficient D			1.35000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	171.51	J/mol×K	273.00	Calculated Property
Cp,gas	215.28	J/mol×K	353.78	Calculated Property
Cp,gas	253.74	J/mol×K	434.56	Calculated Property
Cp,gas	287.30	J/mol×K	515.33	Calculated Property
Cp,gas	316.39	J/mol×K	596.11	Calculated Property
Cp,gas	341.44	J/mol×K	676.89	Calculated Property
Cp,gas	362.87	J/mol×K	757.67	Calculated Property
Cp,gas	381.12	J/mol×K	838.44	Calculated Property
Cp,gas	396.60	J/mol×K	919.22	Calculated Property
Cp,gas	409.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2(methylamino)methyl.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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