pirika method, Reduced Pressure boiling point, JAVA program

Properties Estimation: Boiling Point: pirika method, Reduced Pressure boiling point, JAVA program

If the pressure on the liquid differs from one atmosphere, the boiling point observed for the compound differs from that estimated for the pure compound. Thermally unstable compounds can not measure its boiling point. At that time, I need to apply reduced pressure distillation.

Have you ever seen chart above? If you set ruler one certain pressure and normal boiling point then you can get boiling point at certain pressure. Or you set ruler one certain pressure and boiling point at that pressure, you can get normal boiling point. This JAVA applet calculate these converted value.

If you are lucky enough your browser support old JAVA and proper setting of JAVA option, you will see the window like below.

If you can not see this window, please check browser's JAVA option or try other browser. Eventhough you fail. Give up this old JAVA verson. (This Applet is still running with Mac with FireFox browser. 2011.11.15)

2013.2.10

I checked the performance of this JAVA program. I calculated Temperature at certain pressure (mmHg2).

Hcode	Name	BP(760mmHg)	BP2	mmHg2	JAVA-Temp@mmHg2
62	N-Benzyl Pyrrolidone	562	349.15	0.1	346.8
20425	Imipramine	710	433.15	0.1	450.9
6409	Myristicin	553.1401145	368.15	0.2	348.8
8883	triphenylphosphine	650.15	483.15	0.72	439.6
9776	METHYL 2-NITROBENZOATE	548.15	368.15	1	367.8
7587	cyclohexyl peroxide	490	330.15	1.2	325.7
16981	Delta-Nonalactone	546.8	388.15	2	378
16824	4-METHOXYPHENYLACETIC ACID	564	411.15	2	391.4
7296	diallyl maleate	520	381.15	3	363.7
506	3-methyl sulfolane	549.15	377.15	3	386.9
16865	2-HYDROXYETHYL METHACRYLATE	499.15	340.15	3.5	349.7
11008	phenoxyethyl isobutyrate	538.15	398.15	3.98	383.2
8841	1-bromononane	494.15	361.15	4	348
17232	methyl hydrocinnamate	511.65	364.15	4	362
61	Benzyl Methacrylate	518	368.15	4	367.1
11008	phenoxyethyl isobutyrate	538.15	398.15	4	383.3
1100	bisphenol a	633.65	493.15	4	459.6
16931	2-HYDROXYPROPYL ACRYLATE	498.15	350.15	5	355.1
17460	3-butylidene phthalide	585.15	412.15	5	425.3
16897	DI(2-ETHYLHEXYL)ADIPATE	690.15	487.15	5	509.5
16799	DI-n-DECYL PHTHALATE	736	534.15	5	545.8
16879	OCTADECAMETHYLOCTASILOXANE	583.6	426.15	5.1	424.5
16825	ACETOMETHOXANE_2001Review	459.15	347.15	6	326.7
9087	m-chlorostyrene	465.15	335.15	6	331.5
16930	2-HYDROXYPROPYL METHACRYLATE	485	363.15	9	355
10426	3,4-dichlorophenyl isocyanate	501	386.15	9.75	369.8
7026	pyruvic acid	438.15	327.15	10	318.4
8893	o-nitrophenol	487.15	354.75	10	358.8
7300	Isodecanol (8-Methyl-1-Nonanol)	493	381.15	10	363.6
7101	l-glutamic acid	591	448.15	10	444.8
653	Tricresyl Phosphate	683.15	538.15	10	520.6
17221	thenaldehyde	470.15	348.15	11	346.5
8760	1,2-Propanediol, 3-chloro-	486.15	389.15	11	359.8
16981	Delta-Nonalactone	546.8	410.15	11	410.2
8134	Cyclododecanone	549.67	399.15	12	414.4
17190	diethyl laevo-tartrate	553.15	426.15	12	417.3
7722	cis-stilbene	554	414.15	12	418
9096	phenyl salicylate	586.15	446.15	12	444.8
5491	trans-2-butene-1,4-diol	499	404.15	13	373.8
17198	2',4'-dimethyl acetophenone	501.15	383.15	13	375.6
8560	Hexanedioic acid, dimethyl ester	501.85	388.15	13	376.2
10695	Benzaldehyde, 2,4-dimethyl-	488.14	375.65	14	366.2
13	N-Acetyl Caprolactam	520	395.15	14	392.9
654	1-tridecanol	553.6	425.15	14	421
7669	trimellitic anhydride	663.15	513.15	14	512.7
482	Methyl Ethyl Ketoxime	445	332.15	15	331.5
893	Benzisoxazole	483.15	374.15	15	363.4
709	lactic acid	490	395.15	15	369.1
10411	3-mercaptopropionic acid	501	384.15	15	378.4
16863	ISOPHORONE DIISOCYANATE	562	431.15	15	429.6
5459	1-octadecene	587.97	452.15	15	451.5
5462	1-octadecanol	624	483.15	15	481.7
7334	linoleic acid	628	502.15	16	486.7
7522	t-butyl hydroperoxide	388.15	309.15	17	286.6
16862	ACROLEIN CYANOHYDRIN	461	367.15	17	347.3
7657	p-dimethylaminobenzaldehyde	588	449.15	17	454.4
17198	2',4'-dimethyl acetophenone	501.15	390.15	18	382.3
9105	styrene dibromide	532.65	406.15	19	410.1
1013	3-heptanol	429.15	339.15	20	323.7
16536	ACETALDOL	444	356.15	20	336.2
17242	dihydroanethol	484.65	377.15	20	370.5
8619	dibutyl disulfide	504.36	390.15	20	387.2
16	N-Acetyl Pyrrolidone	508	391.15	20	390.3
10645	isobutyl benzoate	515.15	397.15	20	396.4
7317	butyl nonanoate	520	395.15	20	400.5
7967	Isopropyl Myristate	588	465.75	20	458.4
502	methyl oleate	617	491.65	20	483
9126	m-nitrobenzaldehyde	559	437.15	23	437
16694	1-PHENYL-2-PROPANOL	493.15	398.15	25	382.53
23	acrylamide	514	398.15	25	400.38
13	N-Acetyl Caprolactam	520	407.15	26	406.4
1017	Thioglycolic Acid (Mercapto Acetic Acid)	493	396.15	29	385.7
7106	6-Aminohexanol (6-Amino-1-Hexanol)	496.15	408.15	30	389.2
16716	p-NITRODIPHENYLAMINE	616.15	484.15	30	492.9
7122	pentaerythritol	631	549.15	30	505.7
3225	1,3-Difluoro-propan-2-ol	400.26	327.15	34	309.6
6409	Myristicin	553.14	444.15	40	445.6
9103	n,n-diphenylhydrazine	595.25	493.15	40	482.5
1018	Allyl Methacrylate	412.65	333.15	43	325
11478	isopropyl laurate	554.45	469.15	60	457.6
7620	m-divinylbenzene	472.65	394.15	76	390.8
17203	2-naphthyl mercaptan	561.15	483.15	100	478.7
7287	azelaic acid	633.36	559.65	100	544.74
1225	sebacic acid	642.09	567.65	100	552.7

The average error was 10.6K.

The prediction of Antoine A parameter from molecular structure is not so good, but if we have at least one boiling point experimental data, we can determine Antoine A parameter from calculated Antoine B and C parameters. Then we can calculate every temperature-pressure relations.

Hcode	BP(760mmHg)	BP2	mmHg2	Ant A from BP	Ant B	Ant C	Ant-Temp@mmHg2
62	562	349.15	0.1	7.530	2095.0	161.80	357.0
20425	710	433.15	0.1	7.183	2451.6	133.03	439.7
6409	553.14	368.15	0.2	7.314	1980.2	166.73	353.6
8883	650.15	483.15	0.72	7.278	2344.2	156.07	433.0
9776	548.15	368.15	1	7.418	2003.0	166.43	376.7
7587	490	330.15	1.2	7.357	1694.3	161.63	344.3
16981	546.8	388.15	2	7.022	1852.6	173.73	375.1
16824	564	411.15	2	7.757	2074.2	134.53	416.8
7296	520	381.15	3	7.676	1931.3	155.95	385.5
506	549.15	377.15	3	7.269	2010.6	182.23	387.0
16865	499.15	340.15	3.5	7.065	1725.6	186.43	351.4
11008	538.15	398.15	3.98	7.409	1951.4	165.98	393.8
8841	494.15	361.15	4	7.072	1702.6	185.23	351.1
17232	511.65	364.15	4	7.217	1814.0	179.82	367.5
61	518	368.15	4	7.227	1829.9	176.18	373.2
11008	538.15	398.15	4	7.409	1951.4	165.98	393.9
1100	633.65	493.15	4	8.131	2398.4	96.33	495.4
16931	498.15	350.15	5	6.998	1667.2	179.90	357.9
17460	585.15	412.15	5	6.507	1750.3	170.73	403.8
16897	690.15	487.15	5	7.249	2362.8	123.97	509.9
16799	736	534.15	5	7.480	2626.3	108.24	552.2
16879	583.6	426.15	5.1	7.162	1962.6	147.99	429.2
16825	459.15	347.15	6	7.292	1632.6	184.09	339.7
9087	465.15	335.15	6	6.959	1612.9	203.50	330.6
16930	485	363.15	9	7.257	1707.1	178.25	365.8
10426	501	386.15	9.75	7.532	1845.6	168.91	386.3
7026	438.15	327.15	10	7.718	1619.8	169.83	344.4
8893	487.15	354.75	10	7.724	1868.3	171.74	379.3
7300	493	381.15	10	7.423	1757.0	166.99	379.7
7101	591	448.15	10	8.425	2275.1	92.47	487.1
653	683.15	538.15	10	7.672	2500.0	111.75	536.1
17221	470.15	348.15	11	7.032	1653.9	201.38	347.8
8760	486.15	389.15	11	7.707	1776.2	155.04	384.6
16981	546.8	410.15	11	7.022	1852.6	173.73	409.2
8134	549.67	399.15	12	7.063	1899.7	177.72	412.9
17190	553.15	426.15	12	7.764	2108.0	151.66	436.8
7722	554	414.15	12	7.265	2002.4	175.85	421.0
9096	586.15	446.15	12	7.289	2068.9	156.28	450.0
5491	499	404.15	13	7.722	1798.4	145.64	399.7
17198	501.15	383.15	13	7.069	1766.6	193.76	376.0
8560	501.85	388.15	13	7.301	1774.5	172.79	387.2
10695	488.14	375.65	14	7.254	1751.6	185.50	374.4
13	520	395.15	14	7.112	1816.7	182.51	395.2
654	553.6	425.15	14	7.344	1916.3	148.86	433.5
7669	663.15	513.15	14	7.765	2488.3	119.44	529.6
482	445	332.15	15	7.077	1487.6	182.66	342.6
893	483.15	374.15	15	7.034	1688.6	196.54	364.9
709	490	395.15	15	7.652	1731.4	146.07	394.5
10411	501	384.15	15	7.356	1766.4	166.83	392.1
16863	562	431.15	15	7.410	2089.3	172.41	435.9
5459	587.97	452.15	15	7.167	2015.9	155.47	454.2
5462	624	483.15	15	7.285	2136.3	134.25	488.6
7334	628	502.15	16	7.901	2278.5	98.99	514.4
7522	388.15	309.15	17	7.431	1392.4	191.04	306.7
16862	461	367.15	17	7.488	1671.5	174.91	365.3
7657	588	449.15	17	6.884	1945.1	171.05	446.2
17198	501.15	390.15	18	7.069	1766.6	193.76	383.2
9105	532.65	406.15	19	7.099	1858.3	181.03	411.4
1013	429.15	339.15	20	7.284	1498.0	184.22	339.3
16536	444	356.15	20	7.247	1543.1	182.52	350.1
17242	484.65	377.15	20	7.184	1713.0	186.59	377.7
8619	504.36	390.15	20	7.121	1740.1	179.21	392.9
16	508	391.15	20	6.951	1737.3	192.00	388.6
10645	515.15	397.15	20	7.074	1806.1	188.69	397.3
7317	520	395.15	20	7.340	1853.1	168.69	411.3
7967	588	465.75	20	7.245	2050.1	154.88	463.2
502	617	491.65	20	7.488	2212.1	136.26	494.4
9126	559	437.15	23	7.203	1984.5	173.28	439.6
16694	493.15	398.15	25	7.302	1727.3	170.65	395.0
23	514	398.15	25	7.213	1765.0	166.52	410.1
13	520	407.15	26	7.112	1816.7	182.51	409.5
1017	493	396.15	29	7.205	1689.7	170.86	396.5
7106	496.15	408.15	30	7.510	1767.3	158.77	407.3
16716	616.15	484.15	30	7.681	2303.8	136.92	507.6
7122	631	549.15	30	7.824	2192.6	85.75	532.9
3225	400.26	327.15	34	7.207	1355.2	186.16	325.8
6409	553.14	444.15	40	7.314	1980.2	166.73	453.1
9103	595.25	493.15	40	7.392	2154.9	155.61	489.7
1018	412.65	333.15	43	7.202	1480.4	203.07	335.9
11478	554.45	469.15	60	7.275	1961.8	165.15	464.9
7620	472.65	394.15	76	6.956	1635.4	201.79	393.6
17203	561.15	483.15	100	7.039	1923.0	174.42	480.3
7287	633.36	559.65	100	7.552	2176.5	105.75	559.4
1225	642.09	567.65	100	7.459	2186.8	108.72	565.0

The average error was 7.2K, so Antoine method is much better than Java-chart method.

If you have at least one experimental data, we recommend to use Antoine equation to get Reduced Pressure boiling point.

Newest version to predict Antoineparameters from molecular structure, is implemented into HSPiP ver.4(Y-Predict). If the corporate visitor want to use full version, please buy HSPiP. (2013.1.18)
How to buy HSPiP

I made HTML5 program for Boiling point estimation. If you are accessing this page with iPad (or HTML5 browser such as Chrome, Safari, FireFox4), please follow this link.

You can easily get Vapor Pressure temperature relationship with this program.