Chemical Properties of Carbetapentane (CAS 77-23-6)

InChI

InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3

InChI Key

CFJMRBQWBDQYMK-UHFFFAOYSA-N

Formula

C20H31NO3

SMILES

CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1

Molecular Weight¹

333.46

CAS

77-23-6

Other Names

• Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester
• Atussil
• Ethanol, 2-[2-(diethylamino)ethoxy]-, 1-phenylcyclopentanecarboxylate (ester)
• Pentoxiverin
• Pentoxyverin
• Pentoxyverine
• U.C.B. 2543
• 1-Phenylcyclopentane-1-Carboxylic acid diethylaminoethoxyethyl ester
• 2-(Diethylaminoethoxy)ethyl 1-phenyl-1-cyclopentanecarboxylate
• 2-(Diethylaminoethoxy)ethyl 1-phenylcyclopentyl-1-carboxylate
• 2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate
• 2-[2-(Diemthylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate
• Pentoxiverine
• 1-Cyclopentanecarboxylate, 2-(diethylaminoethoxy)ethyl-1-phenyl-

• 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).
• I_np : Non-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	0.7592		Relay (... Calculated Property
ΔfG°	32.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-523.77	kJ/mol	Relay (... Calculated Property
ΔfusH°	36.23	kJ/mol	Joback Calculated Property
ΔvapH°	95.95	kJ/mol	Relay (... Calculated Property
IE	8.09	eV	Relay (... Calculated Property
log10WS	-3.17		Relay (... Calculated Property
logPoct/wat	3.400		Crippen Calculated Property
McVol	281.330	ml/mol	McGowan Calculated Property
Pc	1531.86	kPa	Joback Calculated Property
Inp	[2230.00; 2275.00]
Inp	2230.00		NIST
Inp	2250.00		NIST
Inp	2275.00		NIST
Inp	2230.00		NIST
Inp	2232.00		NIST
Tboil	652.69	K	Relay (... Calculated Property
Tc	858.23	K	Relay (... Calculated Property
Tfus	351.50	K	Relay (... Calculated Property
Vc	1.008	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[887.41; 997.69]	J/mol×K	[810.35; 1021.33]
Cp,gas	887.41	J/mol×K	810.35	Joback Calculated Property
Cp,gas	907.43	J/mol×K	845.51	Joback Calculated Property
Cp,gas	926.62	J/mol×K	880.68	Joback Calculated Property
Cp,gas	945.11	J/mol×K	915.84	Joback Calculated Property
Cp,gas	963.03	J/mol×K	951.00	Joback Calculated Property
Cp,gas	980.51	J/mol×K	986.16	Joback Calculated Property
Cp,gas	997.69	J/mol×K	1021.33	Joback Calculated Property

Similar Compounds

Find more compounds similar to Carbetapentane.

Sources

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

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