Chemical Properties of 1,2-Benzenediol, 4-(2-amino-1-hydroxypropyl)- (CAS 6539-57-7)

InChI

InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3

InChI Key

GEFQWZLICWMTKF-UHFFFAOYSA-N

Formula

C9H13NO3

SMILES

CC(N)C(O)c1ccc(O)c(O)c1

Molecular Weight¹

183.20

CAS

6539-57-7

Other Names

• (.+/-.)-3,4-Dihydroxynorephedrine
• 2-amino-1-(3,4-dihydroxyphenyl)propan-1-ol
• 3,4-Dihydrophenyl-1-amino-2-propanol-1
• Benzyl alcohol, «alpha»-(1-aminoethyl)-3,4-dihydroxy-
• DL-«alpha»-Methylnorepinephrine
• Dihydroxyphenylpropanolamine
• Dioxynorepinephrine
• Isoadrenaline
• Methylnoradrenaline
• Nordefrin
• Nordephrine
• l-«alpha»-Methylnorepinephrine
• «alpha»-(1-Aminoethyl)-3,4-dihydroxybenzyl alcohol
• «alpha»-Methylnoradrenaline
• «alpha»-Methylnorepinephrine

• 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).
• 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, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[205.17; 465.68]	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			-4.86200e+01
Coefficient B			1.19682e+00
Coefficient C			-1.08992e-03
Coefficient D			4.07400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	205.17	J/mol×K	273.00	Calculated Property
Cp,gas	256.41	J/mol×K	353.78	Calculated Property
Cp,gas	299.08	J/mol×K	434.56	Calculated Property
Cp,gas	334.45	J/mol×K	515.33	Calculated Property
Cp,gas	363.81	J/mol×K	596.11	Calculated Property
Cp,gas	388.47	J/mol×K	676.89	Calculated Property
Cp,gas	409.69	J/mol×K	757.67	Calculated Property
Cp,gas	428.77	J/mol×K	838.44	Calculated Property
Cp,gas	447.01	J/mol×K	919.22	Calculated Property
Cp,gas	465.68	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Benzenediol, 4-(2-amino-1-hydroxypropyl)-.

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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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