Chemical Properties of 1,2-Benzenediol, 4-[2-[[2-(1,3-benzodioxol-5-yl)-1-methylethyl]amino]-1-hydroxyethyl]- (CAS 136-70-9)

InChI

InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3

InChI Key

LUMAEVHDZXIGEP-UHFFFAOYSA-N

Formula

C18H21NO5

SMILES

CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1

Molecular Weight¹

331.36

CAS

136-70-9

Other Names

• Protokylol
• 4-[2-[[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]amino]-1-hydroxyethyl]-1,2-benzenediol hydrochloride
• Caytine
• JB-251
• Protokylol hydrochloride
• Ventaire

• ω : Acentric Factor.
• 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).
• 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).
• 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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[834.77; 947.29]	J/mol×K	[1042.58; 1286.90]
Cp,gas	834.77	J/mol×K	1042.58	Joback Calculated Property
Cp,gas	850.90	J/mol×K	1083.30	Joback Calculated Property
Cp,gas	867.74	J/mol×K	1124.02	Joback Calculated Property
Cp,gas	885.57	J/mol×K	1164.74	Joback Calculated Property
Cp,gas	904.60	J/mol×K	1205.46	Joback Calculated Property
Cp,gas	925.09	J/mol×K	1246.18	Joback Calculated Property
Cp,gas	947.29	J/mol×K	1286.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Benzenediol, 4-[2-[[2-(1,3-benzodioxol-5-yl)-1-methylethyl]amino]-1-hydroxyethyl]-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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