Chemical Properties of Methylphenidate (CAS 113-45-1)

InChI

InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3

InChI Key

DUGOZIWVEXMGBE-UHFFFAOYSA-N

Formula

C14H19NO2

SMILES

COC(=O)C(c1ccccc1)C1CCCCN1

Molecular Weight¹

233.31

CAS

113-45-1

Other Names

• 2-Piperidineacetic acid, «alpha»-phenyl-, methyl ester
• 4311/b Ciba
• Calocain
• Centedein
• Centredin
• Concerta
• Meridil
• Methyl phenidyl acetate
• Methyl phenyl(2-piperidinyl)acetate
• Methyl «alpha»-phenyl-2-piperidine-acetate
• Methyl «alpha»-phenyl-«alpha»-(2-piperidyl)acetate
• Methyl «alpha»-phenyl-«alpha»-2-piperidinylacetate
• Methylphenidan
• NCI-C56280
• Phenidylate
• Plimasine
• Ritalin
• Ritaline
• Ritcher works
• Rubifen
• «alpha»-Phenyl-2-piperidineacetic acid methyl ester

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : 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
ΔfusH°	28.33	kJ/mol	Joback Calculated Property
ΔvapH°	83.63	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.085		Crippen Calculated Property
McVol	190.920	ml/mol	McGowan Calculated Property
Inp	[1695.00; 1780.00]
Inp	1742.00		NIST
Inp	1704.00		NIST
Inp	1753.00		NIST
Inp	1715.00		NIST
Inp	1763.60		NIST
Inp	1725.00		NIST
Inp	1705.00		NIST
Inp	1737.00		NIST
Inp	1695.00		NIST
Inp	1704.00		NIST
Inp	1710.00		NIST
Inp	1715.00		NIST
Inp	1715.00		NIST
Inp	1705.00		NIST
Inp	Outlier 1780.00		NIST
Inp	1737.00		NIST
Inp	1742.00		NIST
Inp	1704.00		NIST
Inp	1763.60		NIST
Inp	1705.00		NIST
Ip	[2385.00; 2385.00]
Ip	2385.00		NIST
Ip	2385.00		NIST
Tfus	498.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[240.23; 648.02]	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			-6.87000e+01
Coefficient B			1.31472e+00
Coefficient C			-6.98000e-04
Coefficient D			1.00000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	240.23	J/mol×K	273.00	Calculated Property
Cp,gas	313.49	J/mol×K	353.78	Calculated Property
Cp,gas	379.02	J/mol×K	434.56	Calculated Property
Cp,gas	437.14	J/mol×K	515.33	Calculated Property
Cp,gas	488.17	J/mol×K	596.11	Calculated Property
Cp,gas	532.42	J/mol×K	676.89	Calculated Property
Cp,gas	570.22	J/mol×K	757.67	Calculated Property
Cp,gas	601.88	J/mol×K	838.44	Calculated Property
Cp,gas	627.70	J/mol×K	919.22	Calculated Property
Cp,gas	648.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methylphenidate.

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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