Chemical Properties of Dothiepin

InChI

InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

InChI Key

PHTUQLWOUWZIMZ-GZTJUZNOSA-N

Formula

C19H21NS

SMILES

CN(C)CC/C=C1\c2ccccc2CSc2ccccc21

Molecular Weight¹

295.45

Other Names

• 1-Propanamine, 3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-
• 11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin
• 3-Dibenzo(b,e)thiepin-11(6H)-ylidene-N,N-dimethyl-1-propamine
• 3-Dibenzo[b,e]thiepin-11(6H)-ylidine-N,N-dimethyl-propanamine
• Dibenzo[b,e]thiepin, 1-propanamine deriv.
• Dibenzo[b,e]thiepin-«DELTA»11(6H),«gamma»-propylamine, N,N-dimethyl-
• Dosulepin
• Dosulepine
• Dothep
• IZ 914
• N,N-Dimethyldibenzo(b,e)thiepin-«DELTA»11(6H,«gamma»-propylamine
• Propylamine, N,N-dimethyl-3-(dibenzo(b,e)thiepin-«DELTA»(11(6H),«gamma»)-
• Prothiaden
• Prothiaden spofa
• Prothiadene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.33	kJ/mol	Joback Calculated Property
IE	7.66	eV	Relay (1.0) Calculated Property
log10WS	-4.97		Relay (1.0) Calculated Property
logPoct/wat	4.676		Crippen Calculated Property
McVol	242.220	ml/mol	McGowan Calculated Property
Inp	[2364.00; 2460.50]
Inp	2380.00		NIST
Inp	2385.00		NIST
Inp	Outlier 2460.50		NIST
Inp	2364.00		NIST
Inp	2380.00		NIST
Inp	2380.00		NIST
Inp	2364.00		NIST
Inp	2385.00		NIST
Tfus	329.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Normal Boiling Point Temperature, 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 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	[305.78; 759.88]	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			-8.75480e+01
Coefficient B			1.77025e+00
Coefficient C			-1.31352e-03
Coefficient D			3.90700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.78	J/mol×K	273.00	Calculated Property
Cp,gas	391.63	J/mol×K	353.78	Calculated Property
Cp,gas	465.74	J/mol×K	434.56	Calculated Property
Cp,gas	529.36	J/mol×K	515.33	Calculated Property
Cp,gas	583.72	J/mol×K	596.11	Calculated Property
Cp,gas	630.06	J/mol×K	676.89	Calculated Property
Cp,gas	669.61	J/mol×K	757.67	Calculated Property
Cp,gas	703.60	J/mol×K	838.44	Calculated Property
Cp,gas	733.28	J/mol×K	919.22	Calculated Property
Cp,gas	759.88	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Dothiepin.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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