Chemical Properties of Benadryl (CAS 58-73-1)

InChI

InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

InChI Key

ZZVUWRFHKOJYTH-UHFFFAOYSA-N

Formula

C17H21NO

SMILES

CN(C)CCOC(c1ccccc1)c1ccccc1

Molecular Weight¹

255.35

CAS

58-73-1

Other Names

• 2-(Benzhydryloxy)-N,N-Dimethylethylamine
• 2-(Benzohydryloxy)-N,N-dimethylethylamine
• 2-(Diphenylmethoxy)-N,N-dimethylethylamine
• Aleryl
• Alledryl
• Allergan B
• Allergeval
• Allergical
• Allergina
• Allergival
• Amidryl
• Antistominum
• Antomin
• Bagodryl
• Baramine
• Ben-allergin
• Bena
• Benachlor
• Benadrin
• Benapon
• Benodin
• Benodine
• Benylan
• Benzantine
• Benzhydramine
• Benzhydraminum
• Benzhydril
• Benzhydroamina
• Benzhydryl
• Betramin
• Dabylen
• Debendrin
• Dermistina
• Dermodrin
• Desentol
• Diabenyl
• Diabylen
• Dibendrin
• Dibondrin
• Difedryl
• Difenhydramin
• Difenidramina
• Dihidral
• Dimedrol
• Dimedrol base
• Dimedryl
• Diphantine
• Diphenhydramine
• Diphenylhydramine
• Diphenylmethanol, (N,N-dimenthylaminoethyl) ether
• Dryistan
• Drylistan
• Dylamon
• Etanautine
• Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-
• Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-
• Ethylamine, N,N-dimethyl-2-(diphenylmethoxy)-
• FAR 90X2
• Histaxin
• Hyadrine
• Ibiodral
• Medidryl
• Mephadryl
• N,N-Dimethyl-2-diphenylmethyloxyethylamine
• N-(Benzhydryloksy-etylo)dwumetyloamina
• N-[2-(Diphenylmethoxy)ethyl]-N,N-dimethylamine
• Nausen
• Novamina
• O-Benzhydryl(dimethylamino)ethanol
• PM 255
• Probedryl
• Rigidil
• Rigidyl
• S 51
• Syntedril
• Syntodril
• deprenyl
• «alpha»-(2-Dimethylaminoethoxy)diphenylmethane
• «beta»-(Dimethylamino)ethanol diphenylmethyl ether
• «beta»-(Dimethylamino)ethyl benzhydryl ether
• «beta»-Dimethylamino-aethyl-benzhydryl-aether

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• I_p : 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°	28.55	kJ/mol	Joback Calculated Property
ΔvapH°	79.21	kJ/mol	Relay (1.0) Calculated Property
IE	8.28	eV	Relay (1.0) Calculated Property
log10WS	-2.51		Aq. Solubility Prediction
logPoct/wat	3.354		Crippen Calculated Property
McVol	218.720	ml/mol	McGowan Calculated Property
Inp	[1841.00; 1908.00]
Inp	1865.00		NIST
Inp	1872.00		NIST
Inp	1868.00		NIST
Inp	1874.00		NIST
Inp	1890.00		NIST
Inp	1888.00		NIST
Inp	1870.00		NIST
Inp	1850.00		NIST
Inp	1870.00		NIST
Inp	1885.00		NIST
Inp	1857.00		NIST
Inp	1880.00		NIST
Inp	1885.00		NIST
Inp	1860.00		NIST
Inp	1855.00		NIST
Inp	1873.00		NIST
Inp	1846.00		NIST
Inp	1849.00		NIST
Inp	1849.00		NIST
Inp	1842.00		NIST
Inp	1841.00		NIST
Inp	1865.00		NIST
Inp	1870.00		NIST
Inp	1869.00		NIST
Inp	1852.00		NIST
Inp	1873.00		NIST
Inp	1844.00		NIST
Inp	1873.00		NIST
Inp	1865.00		NIST
Inp	Outlier 1908.00		NIST
Inp	Outlier 1908.00		NIST
Inp	1842.00		NIST
Inp	1870.00		NIST
Inp	1880.00		NIST
Inp	Outlier 1908.00		NIST
Inp	1865.00		NIST
Inp	1888.00		NIST
Inp	1873.00		NIST
Ip	[2513.00; 2513.00]
Ip	2513.00		NIST
Ip	2513.00		NIST
Tboil	579.29	K	Relay (1.0) Calculated Property
Tfus	328.97	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[282.20; 716.39]	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			-6.72480e+01
Coefficient B			1.52764e+00
Coefficient C			-9.68200e-04
Coefficient D			2.24200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	282.20	J/mol×K	273.00	Calculated Property
Cp,gas	361.95	J/mol×K	353.78	Calculated Property
Cp,gas	432.16	J/mol×K	434.56	Calculated Property
Cp,gas	493.56	J/mol×K	515.33	Calculated Property
Cp,gas	546.84	J/mol×K	596.11	Calculated Property
Cp,gas	592.72	J/mol×K	676.89	Calculated Property
Cp,gas	631.90	J/mol×K	757.67	Calculated Property
Cp,gas	665.11	J/mol×K	838.44	Calculated Property
Cp,gas	693.03	J/mol×K	919.22	Calculated Property
Cp,gas	716.39	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benadryl.

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
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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