Predicted Data

Compound Name	1% Breakthrough			10% Breakthrough
Compound Name	Model	Experimental	Model vs Exp.	Model	Experimental	Model vs Exp.
Aromatics
Benzene	56	73	-22.3%	68	88	-23.1%
Toluene	61	94	-34.5%	72	114	-36.4%
Ethylbenzene	60	83	-27.4%	70	105	-33.1%
m-Xylene	60	98	-38.3%	70	116	-39.3%
Cumene	56	81	-30.5%	64	103	-37.2%
Mesitylene	57	85	-33.3%	65	105	-37.6%
p-Cymene	52	75	-30.8%	59	92	-36.0%

Alcohols
Methanol	2	0	990.0%	5	3	54.3%
Ethanol	30	28	7.1%	43	45	-4.8%
Isopropanol	47	54	-12.1%	61	81	-24.8%
Allyl alcohol	69	65	5.9%	87	105	-16.5%
Propanol	56	85	-34.2%	73	123	-40.5%
sec-Butanol	58	96	-38.7%	72	121	-39.8%
Butanol	68	115	-40.3%	84	141	-40.3%
2-Pentanol	63	86	-27.4%	75	111	-32.2%
3-Methyl-1-butanol	66	97	-31.9%	78	121	-34.8%
4-Methyl-2-pentanol	57	75	-23.2%	67	96	-29.4%
Pentanol	66	103	-35.1%	79	130	-38.6%
2-Ethyl-1-butanol	61	76	-19.2%	72	101	-28.3%

Monochlorides
Methyl chloride	2	0	3821.5%	2	0	320.8%
Vinyl chloride	7	3	94.6%	9	6	44.5%
Ethyl chloride	18	5	220.2%	22	10	114.0%
2-Chloropropane	27	26	5.7%	34	35	-4.7%
Allyl chloride	32	30	5.9%	40	44	-9.6%
1-Chloropropane	43	24	78.3%	52	38	36.9%
2-Chloro-2-methylpropane	46	37	23.7%	54	52	3.6%
1-Chlorobutane	51	72	-28.1%	61	88	-30.4%
2-Chloro-2-methylbutane	46	58	-20.2%	55	79	-30.3%
1-Chloropentane	52	74	-29.1%	62	96	-35.6%
Chlorocyclopentane		77			106
Chlorobenzene	72	107	-32.6%	83	131	-36.3%
1-Chlorohexane	53	77	-30.6%	62	95	-35.1%
o-Chlorotoluene	65	102	-35.3%	76	122	-37.5%
1-Chloroheptane	49	81	-39.7%	56	101	-44.1%
3-(Chloromethyl) heptane	42	63	-33.1%	48	80	-40.1%

Dichlorides
Dichloromethane	21	10	111.8%	28	15	77.8%
trans-1,2-Dichloroethylene	35	33	7.5%	44	50	-12.1%
1,1-Dichloroethane	29	23	24.4%	35	40	-10.4%
cis-1,2-Dichloroethylene	40	29	36.5%	50	42	19.2%
1,2-Dichloroethane	48	54	-10.7%	60	79	-24.3%
1,2-Dichloropropane	55	65	-14.0%	67	90	-25.6%
cis-1,2-Dichloropropene		85			110
trans-1,2-Dichloropropene		108			129
1,4-Dichlorobutane	54	109	-49.9%	64	132	-51.3%
o-Dichlorobenzene	70			81

Trichlorides
Chloroform	42	33	27.7%	52	52	0.0%
Methyl chloroform	48	40	19.3%	57	58	-1.8%
Trichloroethylene	56	55	2.7%	68	83	-17.7%
1,1,2-Trichloroethane	65	71	-9.4%	77	112	-30.4%
1,2,3-Trichloropropane	69	111	-37.5%	81	132	-38.2%

Tetrachlorides
Carbon tetrachloride	51	77	-33.1%	61	90	-31.5%
Perchloroethylene	65	107	-38.5%	77	129	-40.0%
1,1,2,2-Tetrachloroethane	69	104	-33.2%	81	131	-37.7%

Pentachlorides
Pentachloroethane	63	93	-31.5%	73	117	-36.8%

Acetates
Methyl acetate	27	32	-14.9%	36	46	-22.3%
Vinyl acetate	39	55	-27.8%	49	81	-39.0%
Ethyl acetate	43	66	-35.1%	53	84	-37.1%
Isopropyl acetate	47	64	-26.8%	56	85	-34.2%
Isopropenyl acetate		80			106
Propyl acetate	51	78	-34.6%	61	99	-37.9%
Allyl acetate		75			95
sec-Butyl acetate		82			101
Butyl acetate	53	77	-31.1%	62	96	-35.7%
Isopentyl acetate	51	70	-26.9%	59	88	-32.3%
1,3-Dimethylbutyl acetate		60			76
Pentyl acetate	52	72	-28.2%	60	87	-31.2%
Hexyl acetate	48	67	-28.2%	55	85	-35.4%

Ketones
Acetone	23	37	-37.7%	30	46	-33.4%
2-Butanone	42	81	-48.2%	52	94	-43.9%
2-Pentanone	52	104	-49.8%	62	121	-48.0%
3-Pentanone	53	93	-43.3%	63	114	-44.0%
4-Methyl-2-pentanone	53	96	-44.8%	62	111	-43.7%
Mesityl oxide	61	122	-49.8%	72	139	-48.2%
Cyclopentanone	68	141	-51.5%	83	161	-48.3%
2,4-Pentanedione	65	130	-49.7%	78	144	-45.7%
3-Heptanone	54	91	-40.1%	63	105	-39.7%
2-Heptanone	47	101	-53.4%	54	114	-52.1%
Cyclohexanone	68	126	-45.3%	81	144	-43.1%
5-Methyl-3-heptanone		86			99
3-Methylcyclohexanone		100			123
Diisobutyl ketone	46	70	-34.8%	52	83	-37.0%
4-Methylcyclohexanone		111			126

Alkanes
Pentane	30	60	-49.4%	37	71	-48.1%
2,3-Dimethylbutane	38	72	-46.3%	45	81	-43.8%
Hexane	40	52	-21.9%	48	64	-25.6%
Methylcyclopentane	45	62	-27.3%	53	76	-29.5%
Cyclohexane	49	68	-28.3%	58	82	-29.0%
2,2,4-Trimethylpentane	42	68		48	80
Heptane	45	78	-33.3%	52	89	-34.3%
Methylcyclohexane	51	68	-34.7%	59	80	-33.8%
1,3,5-Cycloheptatriene		121			136
2,2,5-Trimethylhexane	42	67	-64.8%	48	80	-64.4%
5-Ethylidene-2-norbornene		86			101
Cyclooctane	46	96	-46.8%	53	113	-47.4%
Nonane	44	76	-53.7%	51	89	-54.7%
Decane	42	70	-44.3%	48	81	-46.2%

Amines
Methylamine	1	12	-89.5%	2	17	-88.8%
Dimethylamine	10	17	-40.3%	13	21	-37.7%
Ethylamine	18	40	-53.3%	24	49	-51.4%
Isopropylamine	23	65	-63.5%	30	75	-60.2%
Propylamine	29	90	-66.7%	37	111	-66.0%
Diethylamine	41	88	-52.8%	49	105	-52.5%
Butylamine	47	110	-56.9%	57	125	-54.0%
Triethylamine	45	81	-43.4%	53	91	-41.2%
Dipropylamine	50	93	-45.8%	58	105	-44.1%
Diisopropylamine	44	77	-42.4%	51	87	-40.8%
Cyclohexylamine	59	112	-47.2%	69	128	-45.9%
Dibutylamine	47	75	-36.8%	54	84	-35.7%

Miscellaneous
Methyl iodide	39	11	241.3%	49	17	179.6%
Acrylonitrile	72	48	50.1%	90	61	48.7%
Dibromomethane	73	82	-10.4%	89	121	-26.1%
Pyridine	71	119	-39.5%	87	> 134	-34.9%
Epichlorohydrin	67	85	-20.9%	84	110	-23.4%
2-Methoxyethanol		116			145
1,2-Dibromoethane	76	> 141	-45.8%	91	165	-44.8%
1-Nitropropane	65	143	-54.3%	80	164	-50.8%
2-Ethoxyethanol	67	77	-12.5%	81	123	-33.4%
Acetic anhydride	67	124	-45.2%	83	138	-39.6%
2-Methoxyethyl acetate	60	93	-35.0%	71	113	-36.5%
Bromobenzene	73	142	-48.1%	84	159	-46.6%
2-Ethoxyethyl acetate	56	79	-28.8%	66	96	-31.6%