Closed gulsha87 closed 6 years ago
Please try the developmental version from github:
> cs_prop(5363)
https://www.chemspider.com/Chemical-Structure.5363.html
$`5363`
$`5363`$acd
variable value error unit
1 Density 1.500 0.1 g/cm3
2 Boiling Point 344.600 42.0 mmHg
3 Vapour Pressure 0.000 0.8 25°C
4 Enthalpy of Vaporization 61.200 3.0 kJ/mol
5 Flash Point 162.200 27.9 °C
6 Index of Refraction 1.632 NA <NA>
7 Molar Refractivity 69.300 0.3 cm3
8 #H bond acceptors 2.000 NA <NA>
9 #H bond donors 1.000 NA <NA>
10 #Freely Rotating Bonds 2.000 NA <NA>
11 #Rule of 5 Violations 1.000 NA <NA>
12 ACD/LogP 5.170 NA <NA>
13 ACD/LogD (pH 5.5) 5.270 NA <NA>
14 ACD/BCF (pH 5.5) 5935.190 NA <NA>
15 ACD/KOC (pH 5.5) 17458.260 NA <NA>
16 ACD/LogD (pH 7.4) 5.130 NA <NA>
17 ACD/BCF (pH 7.4) 4269.680 NA <NA>
18 ACD/KOC (pH 7.4) 12559.180 NA <NA>
19 Polar Surface Area 29.000 NA Å2
20 Polarizability 27.500 0.5 10-24cm3
21 Surface Tension 51.700 3.0 dyne/cm
22 Molar Volume 194.300 3.0 cm3
$`5363`$epi
prop value_pred unit_pred source_pred value_exp
1 Log Octanol-Water Partition Coef 4.6600 <NA> Log Kow (KOWWIN v1.67 estimate) 4.76
2 Boiling Point 373.6200 deg C MPBPWIN v1.42 NA
3 Melting Point 136.7900 deg C MPBPWIN v1.42 54.00
4 Water Solubility from KOW 4.6210 mg/L (25 deg C) WSKOW v1.41 10.00
5 Water Solubility from Fragments 9.2998 mg/L <NA> NA
6 Log Octanol-Air Partition Coefficient (25 deg C) 11.4500 <NA> KOAWIN v1.10 NA
7 Log Soil Adsorption Coefficient 4.2650 <NA> PCKOCWIN v1.66 NA
unit_exp source_exp
1 <NA> Chem Inspect Test Inst (1992)
2 deg C <NA>
3 deg C <NA>
4 mg/L (20 deg C) YALKOWSKY,SH & DANNENFELSER,RM (1992)
5 <NA> <NA>
6 <NA> <NA>
7 <NA> <NA>
$`5363`$source_url
[1] "https://www.chemspider.com/Chemical-Structure.5363.html"
I tried using the changed code from "partial fix for issue #127" ([])(https://github.com/ropensci/webchem/commit/c6d8089585b7788d4faa6fb7bf79fad1dbe293fc) but get for any csid:
cs_prop(5363) https://www.chemspider.com/Chemical-Structure.5363.html $
5363
[1] NAWarning message: In FUN(X[[i]], ...) : CSID not found... Returning NA.