Chemical Properties of Benzenemethanol, 2-chloro-«alpha»-[[(1-methylethyl)amino]methyl]- (CAS 3811-25-4)

InChI

InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3

InChI Key

SSMSBSWKLKKXGG-UHFFFAOYSA-N

Formula

C11H16ClNO

SMILES

CC(C)NCC(O)c1ccccc1Cl

Molecular Weight¹

213.70

CAS

3811-25-4

Other Names

• Clorprenaline
• Isoprophenamineisoprofenamine
• o-Chloro-«alpha»-[(isopropylamino)methyl]benzyl alcohol
• Chlorprenaline

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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
ΔfusH°	24.24	kJ/mol	Joback Calculated Property
log10WS	-0.85		Relay (1.0) Calculated Property
logPoct/wat	2.371		Crippen Calculated Property
McVol	170.180	ml/mol	McGowan Calculated Property
Inp	[1556.00; 1604.00]
Inp	1560.00		NIST
Inp	1560.00		NIST
Inp	1564.00		NIST
Inp	1566.00		NIST
Inp	1556.00		NIST
Inp	Outlier 1604.00		NIST
Inp	1560.00		NIST
Tboil	548.00	K	Relay (1.0) Calculated Property
Tfus	385.64	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[225.59; 530.17]	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			-1.31090e+01
Coefficient B			1.03924e+00
Coefficient C			-6.44560e-04
Coefficient D			1.48600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	225.59	J/mol×K	273.00	Calculated Property
Cp,gas	280.46	J/mol×K	353.78	Calculated Property
Cp,gas	328.97	J/mol×K	434.56	Calculated Property
Cp,gas	371.61	J/mol×K	515.33	Calculated Property
Cp,gas	408.83	J/mol×K	596.11	Calculated Property
Cp,gas	441.10	J/mol×K	676.89	Calculated Property
Cp,gas	468.91	J/mol×K	757.67	Calculated Property
Cp,gas	492.70	J/mol×K	838.44	Calculated Property
Cp,gas	512.97	J/mol×K	919.22	Calculated Property
Cp,gas	530.17	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzenemethanol, 2-chloro-«alpha»-[[(1-methylethyl)amino]methyl]-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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