Chemical Properties of Nylidrin (CAS 447-41-6)

InChI

InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3

InChI Key

PTGXAUBQBSGPKF-UHFFFAOYSA-N

Formula

C19H25NO2

SMILES

CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1

Molecular Weight¹

299.41

CAS

447-41-6

Other Names

• 1-(p-Hydroxyphenyl)-2-(1'-methyl-3'-phenylpropylamino)-1-propanol
• Benzenemethanol, 4-hydroxy-«alpha»-[1-[(1-methyl-3-phenylpropyl)amino]ethyl]-
• Benzyl alcohol, p-hydroxy-«alpha»-[1-[(1-methyl-3-phenylpropyl)amino]ethyl]-
• Buphenin
• Buphenine
• Nilidrine
• Phenyl-sec-butyl norsuprifen
• Suprifen-psb
• p-Hydroxy-N-(1-methyl-3-phenylpropyl)norephedrine
• p-Hydroxy-«alpha»-[1-[(methyl-3-phenylpropyl)amino]ethyl]benzyl alcohol

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.45	kJ/mol	Joback Calculated Property
ΔvapH°	133.93	kJ/mol	Relay (1.0) Calculated Property
IE	8.07	eV	Relay (1.0) Calculated Property
log10WS	-1.74		Relay (1.0) Calculated Property
logPoct/wat	3.425		Crippen Calculated Property
McVol	252.770	ml/mol	McGowan Calculated Property
Inp	[2310.00; 2350.00]
Inp	Outlier 2350.00		NIST
Inp	2310.00		NIST
Inp	2320.00		NIST
Inp	2325.00		NIST
Inp	2314.00		NIST
Inp	2314.00		NIST
Tboil	658.87	K	Relay (1.0) Calculated Property
Tfus	384.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[338.66; 842.10]	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			-9.20780e+01
Coefficient B			1.93354e+00
Coefficient C			-1.41716e-03
Coefficient D			4.17800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	338.66	J/mol×K	273.00	Calculated Property
Cp,gas	433.10	J/mol×K	353.78	Calculated Property
Cp,gas	514.82	J/mol×K	434.56	Calculated Property
Cp,gas	585.17	J/mol×K	515.33	Calculated Property
Cp,gas	645.44	J/mol×K	596.11	Calculated Property
Cp,gas	696.98	J/mol×K	676.89	Calculated Property
Cp,gas	741.09	J/mol×K	757.67	Calculated Property
Cp,gas	779.10	J/mol×K	838.44	Calculated Property
Cp,gas	812.33	J/mol×K	919.22	Calculated Property
Cp,gas	842.10	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Nylidrin.

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)
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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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