Chemical Properties of Metabutoxycaine (CAS 3624-87-1)

InChI

InChI=1S/C17H28N2O3/c1-4-7-12-21-16-14(9-8-10-15(16)18)17(20)22-13-11-19(5-2)6-3/h8-10H,4-7,11-13,18H2,1-3H3

InChI Key

LJQWYEFHNLTPBZ-UHFFFAOYSA-N

Formula

C17H28N2O3

SMILES

CCCCOc1c(N)cccc1C(=O)OCCN(CC)CC

Molecular Weight¹

308.42

CAS

3624-87-1

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-559.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.82	kJ/mol	Joback Calculated Property
ΔvapH°	93.19	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.85		Relay (1.0) Calculated Property
logPoct/wat	2.946		Crippen Calculated Property
McVol	259.900	ml/mol	McGowan Calculated Property
Pc	1592.35	kPa	Joback Calculated Property
Inp	[2226.00; 2226.00]
Inp	2226.00		NIST
Inp	2226.00		NIST
Tboil	642.09	K	Relay (1.0) Calculated Property
Tfus	264.50	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[381.58; 872.38]	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			2.88370e+01
Coefficient B			1.48876e+00
Coefficient C			-7.48520e-04
Coefficient D			1.03300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	381.58	J/mol×K	273.00	Calculated Property
Cp,gas	466.42	J/mol×K	353.78	Calculated Property
Cp,gas	542.91	J/mol×K	434.56	Calculated Property
Cp,gas	611.40	J/mol×K	515.33	Calculated Property
Cp,gas	672.20	J/mol×K	596.11	Calculated Property
Cp,gas	725.64	J/mol×K	676.89	Calculated Property
Cp,gas	772.06	J/mol×K	757.67	Calculated Property
Cp,gas	811.76	J/mol×K	838.44	Calculated Property
Cp,gas	845.10	J/mol×K	919.22	Calculated Property
Cp,gas	872.38	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Metabutoxycaine.

Sources

• Cheméo Relay (1.0)
• 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.
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