Boiling Point/Vapor Pressure - Revision history

Kirilas: /* Technical information */

2021-11-10T11:53:38Z

Technical information

← Older revision		Revision as of 11:53, 10 November 2021
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	where ''N'' is number of structures, ''R'' is correlation coefficient, and ''SD'' is standard deviation.		where ''N'' is number of structures, ''R'' is correlation coefficient, and ''SD'' is standard deviation.
	Total number of structures in the database: >10,000.		Total number of structures in the database: >10,000.

			===Limitations===

			The boiling point algorithm has the following restrictions for calculation:
			* a maximum of 255 atoms excluding hydrogen can be calculated; and
			* only C, H, O, S, P, N, F, Cl, Br, I, Se, Si, Ge, Pb, Sn, As, and B are permitted elements.

			'''Note:''' There exist some structures that formally meet the aforementioned limitations, but cannot be calculated by the current algorithm. For example, structures with a C(=O)NO group cannot be calculated.

	</div>		</div>
	</div>		</div>

Kirilas at 09:59, 15 June 2017

2017-06-15T09:59:05Z

← Older revision		Revision as of 09:59, 15 June 2017
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	<br />		<br />

	<div class="mw-collapsible ~~mw-collapsed~~">		<div class="mw-collapsible">

	==Technical information==		==Technical information==

Kirilas: /* Interface */

2016-05-25T10:08:06Z

Interface

← Older revision		Revision as of 10:08, 25 May 2016
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	:c. Click "+/-" nodes to expand/collapse the option of the new temperature point addition for which the vapor pressure should be calculated. Enter desirable temperature value and press "Add". The new saturated temperature point along with automatically calculated vapor pressure will appear at the end of the list.<br><br>		:c. Click "+/-" nodes to expand/collapse the option of the new temperature point addition for which the vapor pressure should be calculated. Enter desirable temperature value and press "Add". The new saturated temperature point along with automatically calculated vapor pressure will appear at the end of the list.<br><br>
	:d. Hover over the he particular temparature entry and press the "x" pictogram to remove it from the list.</li><br>		:d. Hover over the he particular temparature entry and press the "x" pictogram to remove it from the list.</li><br>
	<li>Predicted values of enthalpy of vaporization at boiling point (in kJ/mol) and flash point (in user defined temperature units). The relevant temperature scale can be selected in the same manner as described above.</li><br>		<li>Predicted values of enthalpy of vaporization at boiling point (in kJ/mol) and flash point (in user defined temperature units). The relevant temperature scale for flash point output can be selected in the same manner as described above.</li><br>
	<li>Switch between the 'Boiling point' and 'Vapor pressure' graphs.</li><br>		<li>Switch between the 'Boiling point' and 'Vapor pressure' graphs.</li><br>
	<li>The respective 'Boiling point vs pressure' or 'Vapor pressure vs temperature' dependences are visualized in the form of a graph and a supplementary table.<br>		<li>The respective 'Boiling point vs pressure' or 'Vapor pressure vs temperature' dependences are visualized in the form of a graph and a supplementary table.<br>

Kirilas: /* Interface */

2016-05-25T10:07:22Z

Interface

← Older revision		Revision as of 10:07, 25 May 2016
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	:c. Click "+/-" nodes to expand/collapse the option of the new temperature point addition for which the vapor pressure should be calculated. Enter desirable temperature value and press "Add". The new saturated temperature point along with automatically calculated vapor pressure will appear at the end of the list.<br><br>		:c. Click "+/-" nodes to expand/collapse the option of the new temperature point addition for which the vapor pressure should be calculated. Enter desirable temperature value and press "Add". The new saturated temperature point along with automatically calculated vapor pressure will appear at the end of the list.<br><br>
	:d. Hover over the he particular temparature entry and press the "x" pictogram to remove it from the list.</li><br>		:d. Hover over the he particular temparature entry and press the "x" pictogram to remove it from the list.</li><br>
			<li>Predicted values of enthalpy of vaporization at boiling point (in kJ/mol) and flash point (in user defined temperature units). The relevant temperature scale can be selected in the same manner as described above.</li><br>
	<li>Switch between the 'Boiling point' and 'Vapor pressure' graphs.</li><br>		<li>Switch between the 'Boiling point' and 'Vapor pressure' graphs.</li><br>
	<li>The respective 'Boiling point vs pressure' or 'Vapor pressure vs temperature' dependences are visualized in the form of a graph and a supplementary table.<br>		<li>The respective 'Boiling point vs pressure' or 'Vapor pressure vs temperature' dependences are visualized in the form of a graph and a supplementary table.<br>

Kirilas: /* Features */

2016-05-25T09:57:01Z

Features

← Older revision		Revision as of 09:57, 25 May 2016
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	* Estimate the vapor pressure as a function of temperature		* Estimate the vapor pressure as a function of temperature
	* View the above mentioned dependences in graphical or tabular form		* View the above mentioned dependences in graphical or tabular form
			* Estimate the enthalpy of vaporization at boiling point
			* Estimate the flash point in customizable temperature units
	<br />		<br />

Kirilas: /* Technical information */

2016-04-22T09:58:48Z

Technical information

← Older revision		Revision as of 09:58, 22 April 2016
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	</p>		</p>

	~~<!--~~
	===Calculation of Enthalpy of Vaporization===		===Calculation of Enthalpy of Vaporization===

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	Warren J. Lyman, William F. Reehl, David H. Rosenblatt. ''Handbook of Chemical Property Estimation Methods''.		Warren J. Lyman, William F. Reehl, David H. Rosenblatt. ''Handbook of Chemical Property Estimation Methods''.
	~~-->~~

	===Comparing Experimental and Calculated ''BP'' Values===		===Comparing Experimental and Calculated ''BP'' Values===

Kirilas: /* Overview */

2015-11-06T08:39:10Z

Overview

← Older revision		Revision as of 08:39, 6 November 2015
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	<br />		<br />

	The module provides an estimate of the main physical constants characterizing the transition of the substance from liquid into the gaseous state (boiling point, vapor pressure ~~and enthalpy of vaporization~~). Multiple choices of temperature scales and pressure units are available for the description of the environmental conditions for which the calculations should be performed.<br />		The module provides an estimate of the main physical constants characterizing the transition of the substance from liquid into the gaseous state (boiling point and vapor pressure). Multiple choices of temperature scales and pressure units are available for the description of the environmental conditions for which the calculations should be performed.<br />

	===Features===		===Features===

Kirilas: /* Calculation of Vapor Pressure */

2015-11-05T13:30:13Z

Calculation of Vapor Pressure

← Older revision		Revision as of 13:30, 5 November 2015
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	* ''BP''<sub>760</sub> – the boiling point at 760 mm Hg (normal boiling point).		* ''BP''<sub>760</sub> – the boiling point at 760 mm Hg (normal boiling point).

	The ~~terms~~ ''φ'' together with the boiling point '''BP''~~' are~~ also related to the enthalpy of vaporization:		The term ''φ'' together with the boiling point ''BP'' is also related to the enthalpy of vaporization:
	<p style="text-align: center;">		<p style="text-align: center;">
	Δ''H<sub>Vap</sub>'' = 2.303·''R''·''BP''·''φ''		Δ''H<sub>Vap</sub>'' = 2.303·''R''·''BP''·''φ''

Kirilas: /* Technical information */

2015-11-05T13:28:27Z

Technical information

← Older revision		Revision as of 13:28, 5 November 2015
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	From this, we can obtain two linearly-predicted properties (using additive algorithms): our function ''K'', and the molar volume (''MV''), which are similar in construction to our algorithm for prediction of log''P''. Of course, there are some differences: for example, the boiling point algorithm is different and more specialized for homologous sets and for other classes of compounds. Once ''K'' and ''MV'' are obtained, the boiling point is easily calculated.		From this, we can obtain two linearly-predicted properties (using additive algorithms): our function ''K'', and the molar volume (''MV''), which are similar in construction to our algorithm for prediction of log''P''. Of course, there are some differences: for example, the boiling point algorithm is different and more specialized for homologous sets and for other classes of compounds. Once ''K'' and ''MV'' are obtained, the boiling point is easily calculated.

	===Calculation of ~~Enthalpy of Vaporization~~===		===Calculation of Vapor Pressure===

			The following equations are used to calculate vapor pressure at different temperatures:

			<p style="text-align: center;">
			log(''VP'') = 2.808 – ''φ''·(''BP''<sub>760</sub> – ''t'') / (273.1 + ''t'' – 0.15·(''BP''<sub>760</sub> – ''t''))
			</p>

	~~The following equations are used to calculate~~ the ~~enthalpy~~ of ~~vaporization at different temperatures~~:		where
			* ''t'' – temperature (in °C)
			* ''BP''<sub>760</sub> – boiling point at 760 mm Hg (normal boiling point)
			* ''φ'' – the result of the calculation below:

	<p style="text-align: center;">		<p style="text-align: center;">
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	* ''BP''<sub>760</sub> – the boiling point at 760 mm Hg (normal boiling point).		* ''BP''<sub>760</sub> – the boiling point at 760 mm Hg (normal boiling point).

			The terms ''φ'' together with the boiling point '''BP''' are also related to the enthalpy of vaporization:
	<p style="text-align: center;">		<p style="text-align: center;">
	Δ''H<sub>Vap</sub>'' = 2.303·''R''·''BP''·''φ''		Δ''H<sub>Vap</sub>'' = 2.303·''R''·''BP''·''φ''
	</p>		</p>

	where:		where ''R'' is the molar gas constant.
	* ''R'' – molar gas constant
	* ''BP'' ~~– boiling point~~		Finally:
	* ''φ'' ~~– the result of the calculation above~~		<p style="text-align: center;">
			''VP'' = 10<sup>log(''VP'')</sup>
			</p>

	===Calculation of ~~Vapor Pressure~~===		<!--
			===Calculation of Enthalpy of Vaporization===

	The following equations are used to calculate ~~vapor pressure~~ at different temperatures:		The following equations are used to calculate the enthalpy of vaporization at different temperatures:

	<p style="text-align: center;">		<p style="text-align: center;">
	~~log(~~''VP'') = 2.~~808 – ''φ''·~~(''BP''~~<sub>760</sub>~~ – ~~''t''~~) ~~/ (273~~.1 + ~~''t'' –~~ 0.~~15·~~(''BP''<sub>760</sub> ~~– ''t'')~~)		''φ'' = 4.19 + (''n'' – 1)·0.2343 + 0.0021576·(''BP''<sub>760</sub> [in °C] + 60)
	</p>		</p>

	where		where:
	* ''t'' – ~~temperature~~ (~~in °C~~)		* ''n'' – the pre-assigned number related to the class of compound, which can be estimated according to the dependence of functional groups present in the compound. For example, for ethanol and amyl alcohol (non-aromatic OH–containing) ''n'' = 7, for acetic acid ''n'' = 4, for different amines ''n'' = 3, etc.
	* ''BP''<sub>760</sub> – boiling point at 760 mm Hg (normal boiling point)		* ''BP''<sub>760</sub> – the boiling point at 760 mm Hg (normal boiling point).
	* ''φ'' – the result of the calculation above

	~~Finally:~~
	<p style="text-align: center;">		<p style="text-align: center;">
	''VP'' = ~~10<sup>log(~~''VP''~~)</sup>~~		Δ''H<sub>Vap</sub>'' = 2.303·''R''·''BP''·''φ''
	</p>		</p>

	~~<!--~~		where:
			* ''R'' – molar gas constant
			* ''BP'' – boiling point
			* ''φ'' – the result of the calculation above

	===Calculating Flash Point===		===Calculating Flash Point===

Kirilas: /* Comparing Experimental and Calculated BP Values */

2013-03-21T09:25:49Z

Comparing Experimental and Calculated BP Values

← Older revision		Revision as of 09:25, 21 March 2013
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	</p>		</p>

	The results of these correlations are given in ~~'''~~Table ~~1'''~~.		The results of these correlations are given in the Table below.

	{\| border="1" class="wikitable" style="margin: 1em auto 1em auto; text-align: center;"		{\| border="1" class="wikitable" style="margin: 1em auto 1em auto; text-align: center;"
	\|+ ~~'''~~Table 1.~~'''~~ Correlations between the experimental and calculated Boiling Point values for different methods.		\|+ Table. Correlations between the experimental and calculated Boiling Point values for different methods.
	\|-		\|-
	! Method !! Intercept (''a'') !! Slope (''b'') !! No. of data points !! ''R'' !! ''SD''		! Method !! Intercept (''a'') !! Slope (''b'') !! No. of data points !! ''R'' !! ''SD''