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

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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	55.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-253.71	kJ/mol	Joback Calculated Property
ΔfusH°	26.75	kJ/mol	Joback Calculated Property
ΔvapH°	64.99	kJ/mol	Joback Calculated Property
log10WS	-2.81		Crippen Calculated Property
logPoct/wat	2.085		Crippen Calculated Property
McVol	190.920	ml/mol	McGowan Calculated Property
Pc	2637.96	kPa	Joback 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	1763.60		NIST
Inp	1705.00		NIST
Inp	1704.00		NIST
I	[2385.00; 2385.00]
I	2385.00		NIST
I	2385.00		NIST
Tboil	690.35	K	Joback Calculated Property
Tc	932.60	K	Joback Calculated Property
Tfus	443.53	K	Joback Calculated Property
Vc	0.700	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[535.99; 630.00]	J/mol×K	[690.35; 932.60]
Cp,gas	535.99	J/mol×K	690.35	Joback Calculated Property
Cp,gas	555.28	J/mol×K	730.72	Joback Calculated Property
Cp,gas	573.06	J/mol×K	771.10	Joback Calculated Property
Cp,gas	589.39	J/mol×K	811.47	Joback Calculated Property
Cp,gas	604.30	J/mol×K	851.85	Joback Calculated Property
Cp,gas	617.83	J/mol×K	892.22	Joback Calculated Property
Cp,gas	630.00	J/mol×K	932.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to Methylphenidate.

Sources

• 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.