No.	Molecule	Smiles	TS	MF	CAS	M0_Area	M2_polarity	M3_asymmetry	Hb_acc2	Hb_don2	ST(mN/m)
1	Pentane	CCCCC	15,5	C5H12	109-66-0	139,1525000000	7,3032000000	-0,1384000000	0,0000000000	0,0000000000	15,5
2	Hexane	C(C)CCCC	18,0	C6H14	110-54-3	159,2522000000	8,2130000000	-0,0910000000	0,0000000000	0,0000000000	18,0
3	Heptane	CCCCCCC	19,8	C7H16	142-82-5	179,3208000000	9,1627000000	-0,0344000000	0,0000000000	0,0000000000	19,8
4	Octane	CCCCCCCC	21,1	C8H18	111-65-9	199,3940231380	10,0705690420	0,0133706890	0,0000000000	0,0000000000	21,1
5	Nonane	CCCCCCCCC	22,4	C9H20	111-84-2	219,4439291290	10,9741168057	0,0665850808	0,0000000000	0,0000000000	22,4
6	Decane	CCCCCCCCCC	23,4	C10H22	124-18-5	239,5530000000	11,9321000000	0,1194000000	0,0000000000	0,0000000000	23,4
7	Undecane	CCCCCCCCCCC	24,2	C11H24	1120-21-4	259,4993746457	12,5752933750	0,1445219639	0,0000000000	0,0000000000	24,2
8	Tridecane	CCCCCCCCCCCCC	25,6	C13H28	629-50-5	299,6399343216	14,3364879920	0,2368136056	0,0000000000	0,0000000000	25,6
9	Pentadecane	CCCCCCCCCCCCCCC	26,7	C15H32	629-62-9	339,8329668724	16,1025396500	0,2849782514	0,0000000000	0,0000000000	26,7
10	Hexadecane	CCCCCCCCCCCCCCCC	27,1	C16H34	544-76-3	359,7391845420	17,3408501815	0,4058390830	0,0000000000	0,0000000000	27,1
11	Heptadecane	CCCCCCCCCCCCCCCCC	27,5	C17H36	629-78-7	379,9802000000	18,2962000000	0,4628000000	0,0000000000	0,0000000000	27,5
12	Squalane	CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C	29,0	C30H62	111-01-3	604,7871186335	30,8939369943	0,2572581862	0,0000000000	0,0000000000	29,0
13	2,2-dimethylbutane	CC(C)(C)CC	15,8	C6H14	75-83-2	147,9382000000	9,0284000000	-0,1748000000	0,0000000000	0,0000000000	15,8
14	2,3-dimethylbutane	CC(C)C(C)C	16,9	C6H14	79-29-8	148,7448000000	8,7607000000	-0,2348000000	0,0000000000	0,0000000000	16,9
15	2,2,3-trimethylbutane	CC(C)(C)C(C)C	18,3	C7H16	464-06-2	160,9431000000	10,1328000000	-0,2247000000	0,0000000000	0,0000000000	18,3
16	2,2-dimethylpentane	CC(C)(C)CCC	17,5	C7H16	590-35-2	167,8922000000	9,9298000000	-0,1068000000	0,0000000000	0,0000000000	17,5
17	2-methylhexane	CC(C)CCCC	18,8	C7H16	591-76-4	174,8024000000	9,3095000000	-0,1170000000	0,0000000000	0,0000000000	18,8
19	2,2,4-trimethylpentane	CC(C)(C)CC(C)C	18,3	C8H18	540-84-1	181,7480000000	10,9002000000	-0,1373000000	0,0000000000	0,0000000000	18,3
20	3-ethylhexane	CCC(CC)CCC	21,1	C8H18	619-99-8	187,0575000000	9,9225000000	-0,2123000000	0,0000000000	0,0000000000	21,1
21	2,2,4,4-tetramethylpentane	CC(C)(CC(C)(C)C)C	19,9	C9H20	1070-87-7	191,9588000000	12,1999000000	-0,0651000000	0,0000000000	0,0000000000	19,9
22	Isooctane	CCCCCC(C)C	20,3	C8H18	592-27-8	181,7480000000	10,9002000000	-0,1373000000	0,0000000000	0,0000000000	20,3
24	Cyclopentane	C1CCCC1	22,0	C5H10	287-92-3	121,3012000000	6,0171000000	-0,1664000000	0,0000000000	0,0000000000	22,0
25	Cyclohexane	C1CCCCC1	24,6	C6H12	110-82-7	135,7531000000	5,8432000000	-0,1233000000	0,0000000000	0,0000000000	24,6
26	cycloheptane	C1CCCCCC1	27,0	C7H14	291-64-5	150,4135000000	6,4595000000	-0,0172000000	0,0000000000	0,0000000000	27,0
27	cyclooctane	C1CCCCCCC1	29,3	C8H16	292-64-8	163,9075000000	7,2875000000	-0,0324000000	0,0000000000	0,0000000000	29,3
28	Methylcyclopentane	C(CCC1)(C1)C	21,7	C6H12	96-37-7	139,6789000000	7,0610000000	-0,1479000000	0,0000000000	0,0000000000	21,7
29	Ethylcyclopentane	CCC1CCCC1	23,3	C7H14	1640-89-7	157,8136000000	7,7054000000	-0,1328000000	0,0000000000	0,0000000000	23,3
31	Isopropylcyclopentane 	C(CC1)CC1C(C)C	23,9	C8H16	3875-51-2	172,5976000000	8,6207000000	-0,1125000000	0,0000000000	0,0000000000	23,9
32	Isobutylcyclopentane	C(CC1)CC1CC(C)C	24,3	C9H18	3788-32-7	192,6210000000	9,8869000000	-0,0856000000	0,0000000000	0,0000000000	24,3
33	Methylcyclohexane	C(CCCC1)(C1)C	23,3	C7H14	108-87-2	153,5494000000	7,1641000000	-0,0468000000	0,0000000000	0,0000000000	23,3
34	1,3-Dimethylcyclohexane 	CC1CCCC(C)C1	23,3	C8H16	638-04-0	171,3714357612	8,3897003108	0,0341909868	0,0000000000	0,0000000000	23,3
35	1,2-Dimethylcyclohexane	CC1CCCCC1C	24,4	C8H16	6876-23-9	168,8265000000	8,1957000000	-0,0622000000	0,0000000000	0,0000000000	24,4
36	Propylcyclohexane	CCCC1CCCCC1	25,8	C9H18	1678-92-8	191,5977000000	8,7933000000	-0,0837000000	0,0000000000	0,0000000000	25,8
37	Isopropylcyclohexane	C(CCCC1)(C1)C(C)C	26,0	C9H18	696-29-7	185,9993373248	8,8508170974	-0,1765168628	0,0000000000	0,0000000000	26,0
39	Isobutyleyclohexane 	C(CCC1CC(C)C)CC1	25,3	C10H20	1678-98-4	206,3003000000	10,0707000000	-0,0603000000	0,0000000000	0,0000000000	25,3
40	tert-Butylcyclohexane 	C(CCC1C(C)(C)C)CC1	26,2	C10H20	3178-22-1	197,6519000000	10,3680000000	-0,1370000000	0,0000000000	0,0000000000	26,2
41	decalin	C12CCCCC1CCCC2	30,6	C10H18	493-01-6	184,4981000000	7,9614000000	-0,0127000000	0,0000000000	0,0000000000	30,6
42	cyclopentene	C1=CCCC1	22,0	C5H8	142-29-0	116,8948000000	13,3833000000	2,3563000000	0,0459000000	0,0000000000	22,0
43	Methylenecyclopentane	C(CCC1)(C1)=C	23,8	C6H10	1528-30-9	135,8651000000	16,1610000000	3,9653000000	0,0481000000	0,0000000000	23,8
44	3-Methylcyclopentene 	CC1C=CCC1	22,1	C6H10	1120-62-3	135,5153000000	14,4303000000	2,4577000000	0,0610000000	0,0000000000	22,1
45	Cyclohexene	C1=CCCCC1	26,1	C6H10	110-83-8	132,0296000000	14,1575000000	3,7552000000	0,0419000000	0,0000000000	26,1
46	1-Methylcyclohex-1-ene	C(=CCCC1)(C1)C	26,0	C7H12	591-49-1	150,8359000000	14,0069000000	3,0773000000	0,0270000000	0,0000000000	26,0
47	Benzene	C1=CC=CC=C1	28,2	C6H6	71-43-2	122,4183000000	22,9756000000	-1,2692000000	0,0000000000	0,0000000000	28,2
48	Toluene	C1=CC=CC=C1C	28,0	C7H8	108-88-3	141,8115000000	23,5852000000	0,0765000000	0,0000000000	0,0000000000	28,0
49	o-Xylene	C1=C(C(=CC=C1)C)C	29,6	C8H10	95-47-6	157,7601000000	24,7927000000	1,1936000000	0,0000000000	0,0000000000	29,6
50	m-Xylene	C1=C(C=CC=C1C)C	28,4	C8H10	108-38-3	161,0613000000	24,1670000000	1,2350000000	0,0000000000	0,0000000000	28,4
51	p-Xylene	C1=CC(=CC=C1C)C	27,8	C8H10	106-42-3	161,1623000000	23,8874000000	1,1838000000	0,0000000000	0,0000000000	27,8
52	Ethylbenzene	C1=CC=CC=C1CC	28,6	C8H10	100-41-4	160,6411000000	24,3101000000	0,4438000000	0,0000000000	0,0000000000	28,6
53	1,2,3-trimethylbenzene 	CC1=CC=CC(C)=C1C	28,3	C9H12	526-73-8	173,7614000000	25,4300000000	2,3619000000	0,0000000000	0,0000000000	28,3
54	1,2,4-trimethylbenzene	CC1=C(C)C=CC(C)=C1	29,2	C9H12	95-63-6	177,0837000000	25,0388000000	2,2484000000	0,0000000000	0,0000000000	29,2
55	Mesitylene	CC1=CC(C)=CC(C)=C1	28,1	C9H12	108-67-8	180,2849000000	24,6796000000	2,2463000000	0,0000000000	0,0000000000	28,1
56	propylbenzene	CCCC1=CC=CC=C1	28,4	C9H12	103-65-1	180,5916000000	25,2870000000	0,6706000000	0,0000000000	0,0000000000	28,4
57	o-diethylbenzene	CCC1=C(CC)C=CC=C1	29,8	C10H14	135-01-3	192,8010000000	25,7112000000	1,9512000000	0,0000000000	0,0000000000	29,8
58	m-diethylbenzene	CCC1=CC(CC)=CC=C1	28,7	C10H14	141-93-5	198,6246000000	25,4074000000	2,0029000000	0,0000000000	0,0000000000	28,7
60	buthylbenzen 	CCCCC1=CC=CC=C1	28,7	C10H14	104-51-8	200,6691000000	26,2037000000	0,7999000000	0,0000000000	0,0000000000	28,7
61	isobuthylbenzene	CC(C)CC1=CC=CC=C1	27,0	C10H14	538-93-2	194,3338000000	25,3616000000	0,3703000000	0,0000000000	0,0000000000	27,0
62	sec-butylbenzene	CCC(C1=CC=CC=C1)C	28,0	C10H14	135-98-8	194,2910000000	26,2687000000	0,5631000000	0,0000000000	0,0000000000	28,0
64	o-ethyltoluene 	CC1=CC=CC=C1CC	29,7	C9H12	611-14-3	175,1160000000	25,2953000000	1,4897000000	0,0000000000	0,0000000000	29,7
65	m-ethyltoluene 	CC1=CC=CC(CC)=C1	28,5	C9H12	620-14-4	179,8469000000	24,7084000000	1,5792000000	0,0000000000	0,0000000000	28,5
66	p-ethyltoluene	CC1=CC=C(CC)C=C1	28,3	C9H12	622-96-8	180,0079000000	24,6731000000	1,5495000000	0,0000000000	0,0000000000	28,3
67	1-phenyldecane	CCCCCCCCCCC1=CC=CC=C1	30,5	C16H26	104-72-3	321,1438000000	31,5559000000	1,0932000000	0,0000000000	0,0000000000	30,5
68	Styrene	C1=CC=CC=C1C=C	31,0	C8H8	100-42-5	155,0966000000	30,2538000000	-2,6513000000	0,0002000000	0,0015000000	31,0
69	1,2,3,4-Tetrahydronaphthalene	C2=C1CCCCC1=CC=C2	33,2	C10H12	119-64-2	177,9953000000	23,9243000000	2,5399000000	0,0000000000	0,0000000000	33,2
70	Methanol	CO	22,1	CH4O	67-56-1	68,4096000000	45,8424000000	14,2247000000	3,5468000000	2,1846000000	22,1
71	Ethanol	C(C)O	22,2	C2H6O	64-17-5	89,3651863872	46,7081109140	18,1463832820	3,8408326300	2,0234219718	22,2
72	1-Propanol	C(CO)C	23,3	C3H8O	71-23-8	109,1605164156	46,5291988378	17,6246545248	3,7693627003	1,9593230223	23,3
73	2-propanol	CC(O)C	20,8	C3H8O	67-63-0	108,1934899855	47,0155930335	20,9452578486	3,8826267473	1,8631292437	20,8
74	1-Butanol	C(CCO)C	24,2	C4H10O	71-36-3	128,9485411251	47,0167800417	17,8946290410	3,6558607936	1,9563535445	24,2
75	2-butanol	CC(O)CC	22,1	C4H10O	78-92-2	126,8006235142	45,5761904714	19,1771681598	3,6318631331	1,7786625025	22,1
76	Isobutyl alcohol	CC(C)CO	22,4	C4H10O	78-83-1	125,9461477518	45,2267449622	15,1717397139	3,4764353014	1,9060501124	22,4
77	Tert-butyl alcohol	CC(C)(O)C	20,0	C4H10O	75-65-0	124,6924000000	47,4557000000	22,3296000000	3,9998000000	1,7374000000	20,0
78	1-Pentanol	C(CCO)CC	25,0	C5H12O	71-41-0	149,1475039719	48,0385108109	18,0626969297	3,6239144232	1,9460279341	25,0
79	3-Methyl-1-butanol 	CC(C)CCO	23,7	C5H12O	123-51-3	144,6196657017	47,8218401698	16,5516714257	3,7133950541	2,0542528838	23,7
82	2-Ethyl-1-butanol	C(C(CC)CO)C	24,5	C6H14O	97-95-0	159,7760319745	44,9925580327	15,1469233204	3,3895278594	1,7998225708	24,5
83	heptanol	CCCCCCCO	26,7	C7H16O	111-70-6	189,2295549986	49,7734680337	17,8856904398	3,7598196157	2,0342005732	26,7
84	1-octanol	CCCCCCCCO	27,1	C8H18O	111-87-5	209,3421329220	50,6910729510	18,0988882574	3,6672172878	1,9849197749	27,1
85	2-Ethyl-1-hexanol	C(C(CO)CC)CCC	27,1	C8H18O	104-76-7	201,5970344245	47,6191785571	13,6213291624	3,4167133784	1,9189134244	27,1
86	nonanol	CCCCCCCCCO	27,9	C9H20O	143-08-8	229,5063527861	51,9468542226	18,0685275235	3,7983216596	2,0561166887	27,9
87	decanol	CCCCCCCCCCO	28,4	C10H22O	112-30-1	249,5415092184	52,7149229045	18,2663819285	3,7797139015	2,0363686005	28,4
88	undecanol	CCCCCCCCCCCO	28,6	C11H24O	112-42-5	269,5648217420	53,6934473809	18,1090572118	3,8150466971	2,0522763668	28,6
89	dodecanol	CCCCCCCCCCCCO	29,4	C12H26O	112-53-8	289,9424363182	54,5779719388	17,6976727876	3,7501538514	2,1061477084	29,4
90	allyl alcohol	C=CCO	25,3	C3H6O	107-18-6	104,4011663154	53,0996465222	10,6192578737	3,3767202748	2,1901265750	25,3
91	propargyl alcohol	C#CCO	35,4	C3H4O	107-19-7	100,8435585984	65,2913259354	-6,8754830611	2,6143017692	3,4465014212	35,4
92	2-Methoxyethanol	C(OC)CO	30,8	C3H8O2	109-86-4	120,9828409246	61,8542682296	32,5833266466	5,5382690311	1,7700922703	30,8
93	Cyclohexanol	C1C(CCCC1)O	32,9	C6H12O	108-93-0	144,8697149303	46,9332696431	22,5155059999	3,9275201503	1,8118318968	32,9
94	Cycloheptanol	OC1CCCCCC1	32,7	C7H14O	502-41-0	158,8202000559	46,1766365015	21,9652283210	3,9998835920	1,7883594562	32,7
95	Benzyl alcohol	OCC1=CC=CC=C1	37,0	C7H8O	100-51-6	151,5120562502	59,6474463732	7,3090941569	3,1445248200	2,0627783398	37,0
96	DL-1-phenyl-1-propanol 	CCC(C1=CC=CC=C1)O	33,5	C9H12O	93-54-9	186,1129583695	57,3991479849	7,9632167764	2,9526156783	1,9849324033	33,5
97	m-Cresol	C1=C(C)C=CC=C1O	35,7	C7H8O	108-39-4	151,2034000000	55,8385000000	-19,4412000000	1,1366000000	3,0642000000	35,7
98	1,2-Ethanediol	C(CO)O	47,8	C2H6O2	107-21-1	99,0320102642	79,6133211941	20,8524341589	6,1759694945	3,7964371085	47,8
99	1,2-Propanediol	C(C(O)C)O	36,0	C3H8O2	57-55-6	117,2209108306	75,0149036834	22,6016360720	5,9132636362	3,2915552798	36,0
101	1,3-Butanediol	C(C(C)O)CO	37,7	C4H10O2	107-88-0	134,5487393505	72,7337773401	33,0012110922	6,0264587647	2,5764309969	37,7
102	Diethylene glycol	C(O)COCCO	44,8	C4H10O3	111-46-6	145,1299876929	87,9843233545	41,4415036108	7,5526942298	2,6150442315	44,8
104	propylene glycol methyl ether 	CC(O)COC	27,6	C4H10O2	107-98-2	139,3218860311	60,4625195088	34,7230332436	5,5017590435	1,5746236749	27,6
105	Ethylene Glycol Propyl Ether 	OCCOCCC	29,3	C5H12O2	2807-30-9	161,3754826121	59,1231503259	34,1499441273	5,3518408860	1,3395141344	29,3
106	2-Butoxyethanol	C(OCCO)CCC	27,4	C6H14O2	111-76-2	181,2149323789	59,2915479613	35,2985971754	5,1688679015	1,1914151764	27,4
107	Diethylene Glycol Ethyl Ether 	OCCOCCOCC	33,5	C6H14O3	111-90-0	191,8124600244	76,9213779639	57,6914930025	7,7111145756	0,8660257329	33,5
108	Triethylene Glycol Methyl Ether 	OCCOCCOCCOC	36,8	C7H16O4	112-35-6	223,7414033534	98,5255492836	76,9391979469	10,4591865338	0,8694267383	36,8
109	Ethylene Glycol Hexyl Ether 	OCCOCCCCCC	27,7	C8H18O2	112-25-4	221,0843303658	58,7741970915	34,4830303614	5,0639682426	1,0716958791	27,7
111	triethylene glycol	OCCOCCOCCO	45,1	C6H14O4	112-27-6	198,8987942234	103,9167642150	67,4021213236	10,0780774594	1,9097115517	45,1
112	Diethylene Glycol Hexyl Ether 	OCCOCCOCCCCCC	29,8	C10H22O3	112-59-4	274,8033241308	82,5609989033	56,0110970570	7,8990492042	1,1008784045	29,8
113	Triethylene Glycol n-Butyl Ether 	OCCOCCOCCOCCCC	32,0	C10H22O4	143-22-6	287,9810800601	106,0960526424	79,2781128022	10,8348162347	1,2629813656	32,0
114	glycerol acetate	OC(CO)COC(C)=O	41,4	C5H10O4	26446-35-5	168,2790412122	102,1337873395	40,1705854649	7,2683173655	2,5077551125	41,4
115	Diethyl ether	C(OCC)C	16,5	C4H10O	60-29-7	132,2009843932	29,0317253621	26,2085154704	3,3769421287	0,0000000000	16,5
116	Butyl methyl ether	COCCCC	19,5	C5H12O	628-28-4	151,0695099256	28,3203395875	23,3430653627	2,8723761232	0,0000000000	19,5
117	Tert-butyl methyl ether	COC(C)(C)C	19,1	C5H12O	1634-04-4	142,0207000000	31,1071000000	26,4720000000	3,4288000000	0,0000000000	19,1
118	Ethyl propyl ether	CCCOCC	19,3	C5H12O	628-32-0	152,0629895950	28,1029218788	23,8549293190	2,9754894520	0,0000000000	19,3
119	Di-n-propyl ether	CCCOCCC	20,0	C6H14O	111-43-3	171,4830690755	26,9671631162	21,4922662470	2,5996627733	0,0000000000	20,0
120	Diisopropyl ether	CC(OC(C)C)C	17,3	C6H14O	108-20-3	165,6962812612	31,8976611872	26,7583154972	3,7725672698	0,0000000000	17,3
121	Methyl pentyl ether 	O(C)CCCCC	21,4	C6H14O	628-80-8	171,0153688271	29,2537406729	23,5639691771	2,9387716348	0,0000000000	21,4
122	Butyl ethyl ether	O(CCCC)CC	20,2	C6H14O	628-81-9	172,0934207470	28,9585768471	24,0060544634	3,0765289725	0,0000000000	20,2
123	Di-n-butyl ether	CCCCOCCCC	22,4	C8H18O	142-96-1	211,6141151818	28,8311491311	21,7235207444	2,5899745247	0,0000000000	22,4
124	Dipentyl ether	O(CCCCC)CCCCC	24,4	C10H22O	693-65-2	251,9069440195	30,9033669250	22,2946540438	2,6942176786	0,0000000000	24,4
126	Dibenzylether	C1(COCC2=CC=CC=C2)=CC=CC=C1	39,6	C14H14O	103-50-4	254,5877752215	58,0844345185	11,8283325559	1,9436845419	0,0000000000	39,6
127	1,2-propylene oxide	CC1CO1	22,2	C3H6O	75-56-9	100,9210000000	34,3920000000	23,4788000000	2,6593000000	0,0000000000	22,2
128	Furan	C1=COC=C1	23,8	C4H4O	110-00-9	103,3026000000	29,3428000000	-3,6132000000	0,1143000000	0,2022000000	23,8
129	Tetrahydrofuran	C1CCCO1	26,5	C4H8O	109-99-9	113,6050000000	31,6284000000	31,3548000000	3,7019000000	0,0000000000	26,5
130	1,2-dimethoxyethane	COCCOC	24,2	C4H10O2	110-71-4	143,3903434978	50,1788755233	45,1430767913	5,7622674556	0,0000000000	24,2
131	1,4-Dioxane	C1COCCO1	32,8	C4H8O2	123-91-1	121,2966000000	50,8443000000	40,0529000000	4,9513000000	0,0000000000	32,8
132	Diethylene glycol dimethyl ether	COCCOCCOC	29,4	C6H14O3	111-96-6	196,2069035361	72,3105000226	65,5867865933	8,5187321967	0,0000000000	29,4
133	tetraethylene glycol dimethyl ether 	COCCOCCOCCOCCOC	33,7	C10H22O5	143-24-8	303,7531133970	110,5977552938	95,3597748622	11,3963226156	0,0000000000	33,7
134	Dimethoxymethane	C(OC)OC	20,7	C3H8O2	109-87-5	120,6787968900	41,4217168494	30,6818694844	4,0473633582	0,0000000000	20,7
135	1,1-Dimethoxyethane	O(C(OC)C)C	21	C4H10O2	534-15-6	138,4447591547	42,9150971485	33,8291703845	4,6700697612	0,0000000000	21,0
136	Diethoxymethane 	O(CC)COCC	20,2	C5H12O2	462-95-3	162,4471789736	43,1414300243	33,7710566245	4,7719362181	0,0000000000	20,2
137	1,1-Diethoxyethane 	O(C(OCC)C)CC	20,9	C6H14O2	105-57-7	179,8875327951	44,8775011545	36,9864870415	5,2052494616	0,0000000000	20,9
138	1,1-Dibutoxyethane 	CC(OCCCC)OCCCC	24,0	C10H22O2	871-22-7	265,1197784049	47,8752881668	37,7422170261	4,9200533267	0,0000000000	24,0
139	Paraldehyde	O(C(OC(O1)C)C)C1C	25,6	C6H12O3	123-63-7	173,1171091558	61,7455309879	40,4000034480	5,3939188097	0,0000007008	25,6
140	Ethyl Orthoformate	CCOC(OCC)OCC	23,1	C7H16O3	122-51-0	213,7337009105	58,7113928300	45,3721206629	6,4399235442	0,0000000000	23,1
142	Anisole	COC1=CC=CC=C1	34,5	C7H8O	100-66-3	151,7964000000	36,9929000000	5,4895000000	0,7818000000	0,0011000000	34,5
143	Phenetole	CCOC1=CC=CC=C1	32,4	C8H10O	103-73-1	172,7640000000	37,6821000000	6,9886000000	0,9240000000	0,0007000000	32,4
144	p-Methylanisole	COC1=CC=C(C)C=C1	33,5	C8H10O	104-93-8	171,1491000000	37,2604000000	7,3513000000	0,8719000000	0,0004000000	33,5
145	Allyl phenyl ether	C=CCOC1=CC=CC=C1	33,3	C9H10O	1746-13-0	187,4241444380	44,4400365850	2,8240855710	0,5032832540	0,0029655440	33,3
146	Phenyl propyl ether 	CCCOC1=CC=CC=C1	31,6	C9H12O	622-85-5	192,6744000000	37,7529000000	7,4292000000	0,9177000000	0,0004000000	31,6
147	acetaldehyde	CC=O	20,6	C2H4O	75-07-0	83,4263000000	41,7481000000	26,7208000000	2,9378000000	0,0001000000	20,6
148	n-butyraldehyde	CCCC=O	24,2	C4H8O	123-72-8	123,0673000000	41,1268000000	27,4476000000	2,8457000000	0,0000000000	24,2
149	trans-crotonaldehyde	C/C=C/C=O	25,7	C4H6O	123-73-9	119,1044605620	49,9784811330	35,4387398365	3,7145456755	0,0017858970	25,7
150	Isovaleraldehyde 	O=CCC(C)C	23,2	C5H10O	590-86-3	139,1637247984	40,7354251212	26,4080422724	2,8727706655	0,0000000000	23,2
151	2-Furaldehyde	O=CC(OC=C1)=C1	41,3	C5H4O2	98-01-1	128,1438983956	60,0643870064	23,9945898764	3,4732664580	0,6488418120	41,3
153	Salicylaldehyde 	OC1=CC=CC=C1C=O	42,3	C7H6O2	90-02-8	150,8256992477	48,9104750837	12,4978220360	1,8761862740	0,0208172928	42,3
154	Acetone	CC(=O)C	22,7	C3H6O	67-64-1	103,3402000000	47,3949000000	35,9611000000	3,7178000000	0,0000000000	22,7
155	2-Butanone	C(C(C)=O)C	24,0	C4H8O	78-93-3	122,5258000000	45,3958000000	34,2883000000	3,6094000000	0,0000000000	24,0
156	4-Methyl-2-pentanone	C(C(C)C)C(C)=O	23,5	C6H12O	108-10-1	157,8083797469	45,3025237142	32,9552966710	3,4635162370	0,0001065030	23,5
157	Mesityl oxide	CC(C)=CC(C)=O	27,9	C6H10O	141-79-7	153,8236386400	46,8663184364	34,0537389216	2,8350617288	0,0000363396	27,9
158	Diacetone alcohol	C(C(C)=O)C(C)(O)C	29,6	C6H12O2	123-42-2	162,9061731177	69,0007920775	46,4112886872	5,7340973795	0,5291037740	29,6
159	5-Methyl-2-hexanone	C(CC(C)=O)C(C)C	25,3	C7H14O	110-12-3	178,0411206736	48,4841645072	35,6155814176	3,6008440688	0,0000151984	25,3
161	Cyclopentanone	O=C1CCCC1	32,8	C5H8O	120-92-3	125,8912000000	46,9373000000	37,8765000000	3,5862000000	0,0000000000	32,8
162	Cyclohexanone	O=C1CCCCC1	34,3	C6H10O	108-94-1	140,5916000000	46,5882000000	41,0073000000	3,9166000000	0,0000000000	34,3
163	Isophorone	CC1=CC(=O)CC(C1)(C)C	31,2	C9H14O	78-59-1	185,9207000000	60,3348000000	53,1115000000	4,6545000000	0,0000000000	31,2
164	Formic acid	O=CO	38,2	CH2O2	64-18-6	72,4663026480	69,6285919620	-22,3463086435	2,3199769670	3,7516040450	38,2
165	Acetic acid	CC(O)=O	27,1	C2H4O2	64-19-7	93,1859482910	67,1103672590	-1,2361967500	2,8937684900	3,1113896490	27,1
166	propionic acid	O=C(O)CC	26,2	C3H6O2	79-09-4	112,5160729348	65,4579075980	-0,3180646862	2,9682332892	3,1675548698	26,2
167	acrylic acid	C=CC(O)=O	28,5	C3H4O2	79-10-7	107,6483106053	66,3871874464	-8,5945211360	2,4352716502	3,2231870247	28,5
168	Butanoic acid	C(C(O)=O)CC	26,1	C4H8O2	107-92-6	132,4429239302	66,1434115149	-0,0658859125	2,9341762740	2,9608790211	26,1
169	isobutyric acid	CC(C)C(O)=O	24,6	C4H8O2	79-31-2	129,7930615424	65,0201477466	-0,1912452023	2,9012794323	3,2464759023	24,6
170	3-Butenoic acid	OC(=O)CC=C	28,3	C4H6O2	625-38-7	127,7573518613	73,0264554840	-6,3971720203	2,5921150025	3,0891445533	28,3
171	methacrylic acid	CC(C(O)=O)=C	29,1	C4H6O2	79-41-4	125,0548580302	62,3261060220	-5,5346996132	2,5426492894	2,9651475168	29,1
172	pentanoic acid	O=C(O)CCCC	26,5	C5H10O2	109-52-4	152,4992591612	66,3893496060	0,6070347969	2,9876228285	2,9884313639	26,5
174	hexanoic acid	O=C(O)CCCCC	27,2	C6H12O2	142-62-1	172,6195851577	67,6842765876	0,7280460640	2,9750589174	3,0106173047	27,2
175	heptanoic acid	O=C(O)CCCCCC	27,7	C7H14O2	111-14-8	192,6067602997	68,1880339123	0,7258805027	2,9828347140	3,1012340723	27,7
176	octanoic acid	O=C(O)CCCCCCC	28,7	C8H16O2	124-07-2	212,7522557305	69,2786834711	0,9375806662	3,0125032341	3,2122532555	28,7
177	nonanoic acid	O=C(O)CCCCCCCC	29,5	C9H18O2	112-05-0	232,8576028309	70,1871338804	0,8564054575	2,9423519283	2,9837753129	29,5
178	oleic acid	CCCCCCCC/C=C\CCCCCCCC(O)=O	32,3	C18H34O2	112-80-1	405,1600935947	83,9798788741	4,6434309424	2,8841624791	2,9519199241	32,3
179	Methyl formate	O=COC	24,3	C2H4O2	107-31-3	94,1274043720	46,8294344800	20,8584019080	2,3077236160	0,1415701240	24,3
180	Ethyl formate	O=COCC	23,3	C3H6O2	109-94-4	115,1817062340	47,5780862640	24,2247392060	2,5122506400	0,1125434640	23,3
181	Propyl formate	O=COCCC	23,9	C4H8O2	110-74-7	134,7336267521	46,7245166839	24,0094672730	2,3966710751	0,1118784264	23,9
182	Isopropyl formate	O=COC(C)C	21,7	C4H8O2	625-55-8	132,5622733935	46,5884903575	24,8967014935	2,5606682855	0,0972912925	21,7
183	butyl formate	O=COCCCC	24,5	C5H10O2	592-84-7	155,2885133766	48,2545922026	24,8341087448	2,6242850966	0,1172131802	24,5
184	isobutyl formate	O=COCC(C)C	23,3	C5H10O2	542-55-2	151,8288787416	47,0287219872	23,8071671416	2,5419183040	0,1172345144	23,3
185	pentyl formate	O=COCCCCC	25,5	C6H12O2	638-49-3	175,3297418200	49,0723121120	24,8762349480	2,6167006460	0,1123842020	25,5
186	Hexyl formate	O=COCCCCCC	26,4	C7H14O2	629-33-4	194,8998413057	49,0302960264	24,4724405872	2,5106932443	0,1125229037	26,4
187	Isopentyl formate	O=COCCC(C)C	24,4	C6H12O2	110-45-2	170,8941846092	49,1788823674	24,4230591302	2,5461990202	0,1116583504	24,4
188	Methyl acetate	CC(OC)=O	24,5	C3H6O2	79-20-9	114,7500293846	49,1417933921	30,6715009664	2,9547659980	0,0001334341	24,5
189	Ethyl acetate	C(OC(C)=O)C	23,5	C4H8O2	141-78-6	135,3012703772	49,1936740740	32,7462220290	3,0661108360	0,0000866328	23,5
190	vinyl acetate	CC(OC=C)=O	23,6	C4H6O2	108-05-4	130,5515440411	45,4539848261	15,5706377908	1,6732543136	0,0136981760	23,6
191	Allyl acetate	O=C(OCC=C)C	25,8	C5H8O2	591-87-7	150,2641764706	55,6954532605	27,3762431797	2,7548068616	0,0001725119	25,8
192	propyl acetate	CC(OCCC)=O	23,8	C5H10O2	109-60-4	155,3213213538	49,2468676718	32,9219375078	3,1553923254	0,0000769912	23,8
194	isobutyl acetate	CC(OCC(C)C)=O	23,1	C6H12O2	110-19-0	171,5874992709	48,6376702169	31,9563952366	3,0950335863	0,0000086411	23,1
195	sec butyl acetate	CC(OC(C)CC)=O	23,0	C6H12O2	105-46-4	171,0084453876	47,5881719596	32,1223709794	3,0254347468	0,0000037380	23,0
196	tert butyl acetate	CC(OC(C)(C)C)=O	21,9	C6H12O2	540-88-5	166,0122827185	45,2414095455	29,6202126075	2,8162130155	0,0000002020	21,9
197	Butyl acetate	C(C)CCOC(C)=O	24,8	C6H12O2	123-86-4	175,1303714809	50,0030416579	33,1642622960	3,0922330864	0,0000703813	24,8
198	Pentyl acetate	CC(OCCCCC)=O	25,1	C7H14O2	628-63-7	195,2170220182	50,8392281594	33,1440688402	3,0721898933	0,0000000000	25,1
199	Isopentyl acetate	C(C(C)C)COC(=O)C	24	C7H14O2	123-92-2	190,7615953093	51,3817788673	33,2641589660	3,1254205657	0,0000587924	24,0
200	hexyl acetate	CC(OCCCCCC)=O	26	C8H14O2	142-92-7	215,6291490883	52,7423697603	34,5903507161	3,2924528257	0,0000000000	26,0
201	Acetic acid octyl ester	CC(OCCCCCCCC)=O	27,3	C10H20O2	112-14-1	255,4389127262	53,6396066844	33,4561560614	3,1554758564	0,0000633462	27,3
202	2-Ethoxyethyl acetate	C(OC(C)=O)COCC	28	C6H12O3	111-15-9	188,2604173234	70,9297210889	48,8225843309	5,1974142113	0,0000618441	28,0
203	methyl acrylate	C=CC(OC)=O	25,2	C4H6O2	96-33-3	129,2225412352	48,0650743616	23,7844565664	2,5556450848	0,0108017856	25,2
204	methyl propionate	O=C(OC)CC	24,2	C4H8O2	554-12-1	134,1004558692	47,2819791394	29,7847082884	3,0446500036	0,0000068238	24,2
205	methyl butyrate	O=C(OC)CCC	24,5	C5H10O2	623-42-7	154,1245533595	47,8961021326	29,9948250259	3,0816646531	0,0000011318	24,5
207	Ethyl propionate	CCC(OCC)=O	23,8	C5H10O2	105-37-3	154,6539702225	47,6608356560	32,1534868213	3,1145598725	0,0000003393	23,8
208	Ethyl lactate	O=C(OCC)C(O)C	28,3	C5H10O3	97-64-3	162,8083309255	66,9867910466	33,6939190883	4,3705348497	0,5344741841	28,3
209	propyl propionate	CCC(OCCC)=O	24,2	C6H12O2	106-36-5	175,1118279052	48,5955561708	33,3143890384	3,3402199942	0,0000017446	24,2
210	Ethyl crotonate	O=C(OCC)C=CC	26,6	C6H10O2	623-70-1	170,7111093157	51,9271497198	32,9963114275	3,2537256480	0,0000007011	26,6
211	ethyl butyrate	CCCC(OCC)=O	23,9	C6H12O2	105-54-4	174,8979612322	48,6513234453	32,8035644288	3,2763097402	0,0000021392	23,9
212	ethyl isobutyrate	CC(C)C(OCC)=O	22,7	C6H12O2	97-62-1	172,7530919149	47,0489859560	33,0477374943	3,1016263881	0,0000000028	22,7
213	Methyl isovalerate	O=C(OC)CC(C)C	23,7	C6H12O2	556-24-1	169,6841066752	47,4312781914	29,0953466891	2,9315388573	0,0000020000	23,7
214	methyl pentanoate	O=C(OC)CCCC	25,2	C6H12O2	624-24-8	174,1349807520	48,7783273526	30,2951874924	3,0034130494	0,0000038064	25,2
215	butyl propionate	CCC(OCCCC)=O	24,8	C7H14O2	590-01-2	195,1338114314	49,1345041862	33,1248400016	3,2577487088	0,0000000000	24,8
216	propyl butyrate	CCCC(OCCC)=O	24,6	C7H14O2	105-66-8	195,1692444945	49,0875738070	33,4085486055	3,2766696150	0,0000000000	24,6
217	Methyl hexanoate	CCCCCC(OC)=O	25,9	C7H14O2	106-70-7	194,1451000000	49,5971000000	30,4273000000	3,1429000000	0,0000000000	25,9
218	pentanoic acid ethyl ester	CCCCC(OCC)=O	24,7	C7H14O2	539-82-2	194,9640648058	49,6758933298	33,2160561316	3,2791172576	0,0000000000	24,7
219	Ethyl isovalerate 	O=C(OCC)CC(C)C	23,2	C7H14O2	108-64-5	190,2581752390	47,7245059589	31,0969538838	3,0478133310	0,0000000000	23,2
220	Propyl isobutyrate	O=C(OCCC)C(C)C	23,3	C7H14O2	644-49-5	192,5741293342	47,0004129176	33,1459569048	3,0849929474	0,0000000000	23,3
221	butyl butyrate	CCCC(OCCCC)=O	25,2	C8H16O2	109-21-7	214,2867884379	48,6672419205	32,3659374342	3,1354757912	0,0000000000	25,2
222	Ethyl hexanoate	O=C(OCC)CCCCC	25,4	C8H16O2	123-66-0	214,7451426238	49,8933744276	32,8619731828	3,1605546483	0,0000000000	25,4
224	methyl heptanoate	O=C(OC)CCCCCC	26,6	C8H16O2	106-73-0	214,3249000000	50,6002000000	30,7207000000	2,9972000000	0,0000000000	26,6
225	Ethyl heptanoate 	O=C(OCC)CCCCCC	26,0	C9H18O2	106-30-9	235,1278481918	51,3074192484	33,2805983121	3,2257214861	0,0000000000	26,0
226	Methyl octanoate 	O=C(OC)CCCCCCC	27,4	C9H18O2	111-11-5	234,2750000000	51,4383000000	30,6208000000	3,1382000000	0,0000000000	27,4
227	Butyl valerate	O=C(OCCCC)CCCC	25,7	C9H18O2	591-68-4	234,9876125007	50,6468331600	33,7053179275	3,3664519237	0,0000000000	25,7
228	Ethyl octanoate	O=C(OCC)CCCCCCC	26,8	C10H20O2	106-32-1	254,9302857764	51,3191520448	32,3639224736	3,1168153900	0,0000000000	26,8
229	methyl nonanoate	O=C(OC)CCCCCCCC	28,7	C10H20O2	1731-84-6	254,5246000000	52,3111000000	30,7328000000	3,0119000000	0,0000000000	28,7
230	pentyl pentanoate	O=C(OCCCCC)CCCC	25,7	C10H20O2	2173-56-0	254,4722648988	50,5768393494	32,7765492672	3,0833690992	0,0000000000	25,7
232	Methyl dodecanoate 	O=C(OC)CCCCCCCCCCC	29,1	C13H26O2	111-82-0	314,5730000000	55,0551000000	30,8298000000	3,0890000000	0,0000000000	29,1
233	Methyl myristate	O=C(OC)CCCCCCCCCCCCC	29,4	C15H30O2	124-10-7	354,9199000000	56,6082000000	30,8948000000	3,0718000000	0,0000000000	29,4
234	octyl octanoate	O=C(OCCCCCCCC)CCCCCCC	28,3	C16H32O2	2306-88-9	370,1044800682	52,8885319448	31,7344714488	2,9593514334	0,0000000000	28,3
235	Methyl palmitate	O=C(OC)CCCCCCCCCCCCCCC	29,6	C17H34O2	112-39-0	394,8499000000	58,8348000000	31,1250000000	3,1096000000	0,0000000000	29,6
236	Methyl stearate	O=C(OC)CCCCCCCCCCCCCCCCC	30,3	C19H38O2	112-61-8	435,2705000000	60,2072000000	31,1427000000	3,0115000000	0,0000000000	30,3
238	Ethyl acetoacetate	O=C(OCC)CC(=O)C	31,9	C6H10O3	141-97-9	177,9362047266	80,4752021793	42,2814720544	4,6372909665	0,1224984223	31,9
239	Dimethyl maleate	O=C(OC)C=CC(=O)OC	37,7	C6H8O4	624-48-6	180,6823364606	81,2920177992	33,3544602868	3,9756099342	0,2889380930	37,7
240	Diethyl maleate	O=C(OCC)C=CC(=O)OCC	32,1	C8H12O4	141-05-9	221,3611868493	81,2388508623	38,3300284354	3,9420425826	0,2470813120	32,1
242	decanedioic acid dibutyl ester	O=C(OCCCC)CCCCCCCCC(OCCCC)=O	31,6	C18H34O4	109-43-3	430,9827054288	97,8613615089	67,0474782348	6,5075264517	0,0000000000	31,6
243	propane-1,2,3-triyl triacetate	CC(OCC(OC(C)=O)COC(C)=O)=O	35,9	C9H14O6	102-76-1	260,8012091906	121,6812393588	60,9167664722	6,7908988657	0,0622558395	35,9
244	1,2,3-tris-butyryloxy-propane	O=C(OCC(OC(CCC)=O)COC(CCC)=O)CCC	30,5	C15H26O6	60-01-5	380,1197202243	121,0799426760	62,3862560538	6,6575783129	0,0485444566	30,5
245	tricaprylin	CCCCCCCC(OCC(COC(CCCCCCC)=O)OC(CCCCCCC)=O)=O	29,3	C27H50O6	538-23-8	621,3834058804	133,2273228779	64,5682497340	6,9961123684	0,0595318147	29,3
246	Methyl benzoate	O=C(OC)C1=CC=CC=C1	37,3	C8H8O2	93-58-3	175,3329000000	50,9618000000	19,5283000000	2,2725000000	0,0001000000	37,3
247	Methyl salicylate 	OC1=CC=CC=C1C(OC)=O	39,2	C8H8O3	119-36-8	180,7726049640	51,5141967630	12,5412620550	1,6439820320	0,0012022410	39,2
249	Diethyl phthalate	O=C(OCC)C1=CC=CC=C1C(OCC)=O	36,7	C12H14O4	84-66-2	264,7867015539	82,9480245851	40,5049721753	4,3446807325	0,0177206362	36,7
250	Tetramethylsilane	C[Si](C)(C)C	12,3	C4H12Si	75-76-3	151,6815000000	14,0508000000	0,1107000000	0,0000000000	0,0000000000	12,3
251	triethylsilane	CC[SiH](CC)CC	20,3	C6H16Si	617-86-7	187,5980434538	13,5964699098	0,2267809752	0,0000000000	0,0000000000	20,3
252	triethoxysilane	CCO[SiH](OCC)OCC	20,8	C6H16O3Si	998-30-1	227,0873305050	50,6455979406	34,6163871980	4,3774378657	0,0000000000	20,8
253	tetraethylsilane	CC[Si](CC)(CC)CC	22,5	C8H20Si	631-36-7	213,2151000000	13,0750000000	-0,3355000000	0,0000000000	0,0000000000	22,5
255	hexaethyldisiloxane	CC[Si](CC)(CC)O[Si](CC)(CC)CC	22	C12H30OSi2	994-49-0	313,8047701816	21,1361055757	1,3683226258	0,2127419352	0,0000000000	22,0
256	octamethyltrisiloxane	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	16,6	C8H24O2Si3	107-51-7	299,6704601732	40,2726879567	9,9131191205	1,1010582292	0,0000000000	16,6
257	Octamethylcyclotetrasiloxane	C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1	18,2	C8H24O4Si4	556-67-2	323,2631200282	56,2427296888	19,1537318093	2,1911361301	0,0000000000	18,2
258	decamethyltetrasiloxane	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	17,4	C10H30O3Si4	141-62-8	373,5125223284	47,7803710314	10,1973394199	1,2346242007	0,0000000000	17,4
260	dodecamethylpentasiloxane	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	17,5	C12H36O4Si5	141-63-9	444,9291769142	57,0747268701	12,3627459444	1,4757817514	0,0000000000	17,5
261	tetradecamethylhexasiloxane	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	17,6	C14H42O5Si6	107-52-8	525,5342000000	68,8792000000	14,3594000000	1,5625000000	0,0000000000	17,6
262	hexadecamethylheptasiloxane	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	17,6	C16H48O6Si7	541-01-5	600,6285143359	78,3137570003	15,4730385714	1,4813658872	0,0000000000	17,6
263	octadecamethyloctasiloxane	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	18,9	C18H54O7Si8	556-69-4	666,6880199664	86,8258588462	18,2921481746	2,1923061900	0,0000000000	18,9
264	tetrapropoxysilane	CCCO[Si](OCCC)(OCCC)OCCC	23,1	C12H28O4Si	682-01-9	352,9848192985	56,7951981931	33,1692775733	3,7412888001	0,0000000000	23,1
265	Dimethyl carbonate	O=C(OC)OC	28,7	C3H6O3	616-38-6	125,6758697372	53,7653868573	26,9971377037	2,5510903409	0,0001032969	28,7
266	Propylene carbonate	CC1COC(O1)=O	40,9	C4H6O3	108-32-7	129,5199000000	66,4712000000	27,4781000000	2,6942000000	0,0523000000	40,9
267	Diethyl carbonate	O=C(OCC)OCC	26	C5H10O3	105-58-8	167,6574991628	55,3316008936	32,9761344108	2,9547956670	0,0000000000	26,0
268	dipropyl carbonate	O=C(OCCC)OCCC	26,5	C7H14O3	623-96-1	206,6486989925	54,1383120860	32,6107011846	2,9808765147	0,0000000000	26,5
269	Acetic anhydride	CC(OC(C)=O)=O	32	C4H6O3	108-24-7	139,1960032015	65,8616838061	28,6341735010	3,1542075482	0,0408262961	32,0