-
Notifications
You must be signed in to change notification settings - Fork 30
Expand file tree
/
Copy pathgross2005_literature.json
More file actions
104 lines (104 loc) · 2.55 KB
/
gross2005_literature.json
File metadata and controls
104 lines (104 loc) · 2.55 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
[
{
"identifier": {
"cas": "124-38-9",
"name": "carbon dioxide",
"iupac_name": "carbon dioxide",
"smiles": "O=C=O",
"inchi": "InChI=1/CO2/c2-1-3",
"formula": "CO2"
},
"model_record": {
"m": 1.5131,
"sigma": 3.1869,
"epsilon_k": 163.33,
"q": 4.4
},
"molarweight": 44.01
},
{
"identifier": {
"cas": "75-15-0",
"name": "carbon disulfide",
"iupac_name": "carbon disulfide",
"smiles": "S=C=S",
"inchi": "InChI=1/CS2/c2-1-3",
"formula": "CS2"
},
"model_record": {
"m": 1.5876,
"sigma": 3.7106,
"epsilon_k": 342.08,
"q": 4.26
},
"molarweight": 76.143
},
{
"identifier": {
"cas": "74-85-1",
"name": "ethylene",
"iupac_name": "ethene",
"smiles": "C=C",
"inchi": "InChI=1/C2H4/c1-2/h1-2H2",
"formula": "C2H4"
},
"model_record": {
"m": 1.5425,
"sigma": 3.4523,
"epsilon_k": 179.37,
"q": 2.0
},
"molarweight": 28.05
},
{
"identifier": {
"cas": "74-86-2",
"name": "acetylene",
"iupac_name": "acetylene",
"smiles": "C#C",
"inchi": "InChI=1/C2H2/c1-2/h1-2H",
"formula": "C2H2"
},
"model_record": {
"m": 1.5477,
"sigma": 3.3428,
"epsilon_k": 174.48,
"q": 4.6
},
"molarweight": 26.04
},
{
"identifier": {
"cas": "7727-37-9",
"name": "nitrogen",
"iupac_name": "molecular nitrogen",
"smiles": "N#N",
"inchi": "InChI=1/N2/c1-2",
"formula": "N2"
},
"model_record": {
"m": 1.1504,
"sigma": 3.3848,
"epsilon_k": 91.4,
"q": 1.43
},
"molarweight": 28.01
},
{
"identifier": {
"cas": "7782-50-5",
"name": "chlorine",
"iupac_name": "molecular chlorine",
"smiles": "ClCl",
"inchi": "InChI=1/Cl2/c1-2",
"formula": "Cl2"
},
"model_record": {
"m": 1.3934,
"sigma": 3.5339,
"epsilon_k": 270.49,
"q": 4.1
},
"molarweight": 70.905
}
]