Chemical Properties of Procaine (CAS 59-46-1)

InChI

InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

InChI Key

MFDFERRIHVXMIY-UHFFFAOYSA-N

Formula

C13H20N2O2

SMILES

CCN(CC)CCOC(=O)c1ccc(N)cc1

Molecular Weight¹

236.31

CAS

59-46-1

Other Names

• .beta.-(diethylamino)ethyl p-aminobenzoate
• .beta.-diethylaminoethyl 4-aminobenzoate
• 2-(Diethylamino)ethyl 4-aminobenzoate
• 2-(diethylamino)ethyl p-aminobenzoate
• 2-Diethylaminoethylester kyseliny p-aminobenzoove
• 2-diethylaminoethyl 4-aminobenzoate
• 4-Aminobenzoic acid diethylaminoethyl ester
• Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester
• Diethylaminoethyl p-aminobenzoate
• Duracaine
• NSC 169497
• Nissocaine
• Procain
• Spinocaine
• Vitamin H3
• benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester
• benzoic acid, p-amino-, 2-(diethylamino) ethyl ester
• p-Aminobenzoic acid, 2-(diethylamino)ethyl ester
• p-Aminobenzoyldiethylaminoethanol
• p-aminobenzoic acid 2-diethylaminoethyl ester
• procaine base
• «beta»-(Diethylamino)ethyl 4-aminobenzoate
• «beta»-(Diethylamino)ethyl p-aminobenzoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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
ω	0.7510		Relay (1.0) Calculated Property
ΔfusH°	35.66	kJ/mol	Joback Calculated Property
IE	7.64	eV	Relay (1.0) Calculated Property
log10WS	-1.50		Aq. Solubility Prediction
logPoct/wat	1.767		Crippen Calculated Property
McVol	197.670	ml/mol	McGowan Calculated Property
Pc	2289.32	kPa	Joback Calculated Property
Inp	[1978.00; 2058.00]
Inp	2014.00		NIST
Inp	2031.00		NIST
Inp	2046.00		NIST
Inp	Outlier 2049.00		NIST
Inp	2029.00		NIST
Inp	2035.00		NIST
Inp	1998.00		NIST
Inp	2005.00		NIST
Inp	2007.00		NIST
Inp	2000.00		NIST
Inp	1995.00		NIST
Inp	2013.00		NIST
Inp	1984.00		NIST
Inp	1990.00		NIST
Inp	Outlier 2058.00		NIST
Inp	1978.00		NIST
Inp	2000.00		NIST
Inp	1991.00		NIST
Inp	1995.00		NIST
Inp	2000.00		NIST
Inp	2004.00		NIST
Inp	2027.00		NIST
Inp	2018.00		NIST
Inp	2010.00		NIST
Inp	1978.00		NIST
Inp	1990.00		NIST
Inp	2025.00		NIST
Inp	1979.00		NIST
Inp	2017.00		NIST
Inp	1991.00		NIST
Inp	1995.00		NIST
Inp	2018.00		NIST
Inp	2010.00		NIST
Inp	2018.00		NIST
Inp	2000.00		NIST
Inp	2014.00		NIST
Inp	2035.00		NIST
Inp	2007.00		NIST
Inp	2018.00		NIST
Inp	1995.00		NIST
I	[3250.00; 3250.00]
I	3250.00		NIST
I	3250.00		NIST
Tboil	618.44	K	Relay (1.0) Calculated Property
Tc	801.92	K	Relay (1.0) Calculated Property
Tfus	316.29	K	Relay (1.0) Calculated Property
Vc	0.697	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation 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	[541.08; 619.14]	J/mol×K	[671.89; 878.49]
Cp,gas	541.08	J/mol×K	671.89	Joback Calculated Property
Cp,gas	556.49	J/mol×K	706.32	Joback Calculated Property
Cp,gas	570.89	J/mol×K	740.76	Joback Calculated Property
Cp,gas	584.32	J/mol×K	775.19	Joback Calculated Property
Cp,gas	596.82	J/mol×K	809.62	Joback Calculated Property
Cp,gas	608.41	J/mol×K	844.06	Joback Calculated Property
Cp,gas	619.14	J/mol×K	878.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to Procaine.

Mixtures

• Carbon dioxide + Procaine
• Procaine + Water
• Ethanol + Procaine
• Ethanol + Procaine + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• The Solubility of Benzocaine, Lidocaine, and Procaine in Liquid and Supercritical Carbon Dioxide
• Thermodynamic Study of the Solubility of Procaine HCl in Some Ethanol + Water Cosolvent Mixtures
• 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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