Chemical Properties of 1,3-Propanediol, 2-amino-1-(4-nitrophenyl)- (CAS 119-62-0)

InChI

InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2

InChI Key

OCYJXSUPZMNXEN-UHFFFAOYSA-N

Formula

C9H12N2O4

SMILES

NC(CO)C(O)c1ccc([N+](=O)[O-])cc1

Molecular Weight¹

212.20

CAS

119-62-0

Other Names

• 1-(p-Nitrophenyl)-2-amino-1,3-propanediol
• 1,3-Propanediol, 2-amino-1-(p-nitrophenyl)-
• Phenylpropanol, «alpha»-amino-«beta»-hydroxy-4-nitro-
• 2-amino-1-(4-nitrophenyl)propane-1,3-diol

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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	[213.62; 482.70]	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			-5.69900e+00
Coefficient B			9.61460e-01
Coefficient C			-6.18960e-04
Coefficient D			1.45900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	213.62	J/mol×K	273.00	Calculated Property
Cp,gas	263.44	J/mol×K	353.78	Calculated Property
Cp,gas	307.20	J/mol×K	434.56	Calculated Property
Cp,gas	345.36	J/mol×K	515.33	Calculated Property
Cp,gas	378.40	J/mol×K	596.11	Calculated Property
Cp,gas	406.76	J/mol×K	676.89	Calculated Property
Cp,gas	430.91	J/mol×K	757.67	Calculated Property
Cp,gas	451.31	J/mol×K	838.44	Calculated Property
Cp,gas	468.42	J/mol×K	919.22	Calculated Property
Cp,gas	482.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Propanediol, 2-amino-1-(4-nitrophenyl)-.

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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