Chemical Properties of Phenylephrine (CAS 59-42-7)

InChI

InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3

InChI Key

SONNWYBIRXJNDC-UHFFFAOYSA-N

Formula

C9H13NO2

SMILES

CNCC(O)c1cccc(O)c1

Molecular Weight¹

167.21

CAS

59-42-7

Other Names

• (-)-Phenylephrine
• (-)-m-Hydroxy-«alpha»-(methylaminomethyl)benzyl alcohol
• (-)-m-Oxedrine
• (R)-3-Hydroxy-«alpha»-[(methylamino)methyl]benzenemethanol
• 3-[1-Hydroxy-2-(methylamino)ethyl]phenol, (R)-
• Benzenemethanol, 3-hydroxy-a-[(methylamino)methyl]-, («alpha»R)-
• Benzenemethanol, 3-hydroxy-«alpha»-[(methylamino)methyl]-, (R)-
• Benzyl alcohol, m-hydroxy-«alpha»-((methylamino)methyl)-, (-)-
• Isophrin
• Mesaton
• Mesatone
• Metaoxedrin
• Metaoxedrine
• Metasympatol
• Metasynephrine
• Mezaton
• Neosynephrine
• R(-)-Mezaton
• R(-)-Phenylephrine
• Visadron
• l-(3-Hydroxyphenyl)-N-methylethanolamine
• l-1-(m-Hydroxyphenyl)-2-methylaminoethanol
• l-m-Hydroxy-«alpha»-((methylamino)methyl)benzyl alcohol
• l-«alpha»-Hydroxy-«beta»-methylamino-3-hydroxy-l-ethylbenzene
• m-Methylaminoethanolphenol
• m-Oxedrine
• m-Sympathol
• m-Sympatol
• m-Synephrine

• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-263.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.55	kJ/mol	Joback Calculated Property
ΔvapH°	107.82	kJ/mol	Relay (1.0) Calculated Property
log10WS	0.58		Aq. Solubility Prediction
logPoct/wat	0.645		Crippen Calculated Property
McVol	135.630	ml/mol	McGowan Calculated Property
Inp	[1660.00; 1660.00]
Inp	1660.00		NIST
Inp	1660.00		NIST
Tfus	415.65	K	Aq. Solubility Prediction

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[360.96; 415.33]	J/mol×K	[654.73; 864.65]
Cp,gas	360.96	J/mol×K	654.73	Joback Calculated Property
Cp,gas	371.43	J/mol×K	689.72	Joback Calculated Property
Cp,gas	381.24	J/mol×K	724.70	Joback Calculated Property
Cp,gas	390.46	J/mol×K	759.69	Joback Calculated Property
Cp,gas	399.18	J/mol×K	794.68	Joback Calculated Property
Cp,gas	407.44	J/mol×K	829.66	Joback Calculated Property
Cp,gas	415.33	J/mol×K	864.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phenylephrine.

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
• Joback Method
• Aqueous Solubility Prediction 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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