Properties Estimation
2011.6.1
Newest version is implemented into HSPiP ver.4(Y-Predict). If the corporate visitor want to use full version, please buy HSPiP. The Abstract of HSPiP (2013.1.18)
How to buy HSPiP
YNU-Simulator was made with HTML5+CSS+JavaScript. So you need Web Browser that can run HTML5. For PC/Mac Chrome, Safari or FireFox4.0 is recommended. iPad with Mobile Safari is also one choice. IE9 may not work because HTML5 implementation is very poor. IE below 9 are not support HTML5.
I got feed back that building 3D structure before calculate proerties is not good idea. And the simulator become so large. So I change mind and separate program.
At first, you need enter pass code. Otherwise you can use only C, N, O atoms (within 4 heavy atoms).
If you build molecule and push Properties button, you will get proprties that are important for chemical engineering. My students can use 20 heavy atoms with C, N, O, S, F, Cl. Please refer to How to use program.
Please refer to Properties Estimation page more detail.
You can copy the result and use spreadsheet for further analysis. Tempetarure dependent properties will be calculate if the boiling point is larger than room temperature.
Functional Group List (This result is for acetone)
CH3 2
C:O 1
Vapor Pressure related properties
Boiling Point Estimation =318.02 kelvin
=44.87 Celsius
Antoine Parameters AntA = 7.1316 AntB= 1143.18 AntC= 224.06
log(P[mmHg])=A-B/(T[Cellsius]+C)
Critical Temperature (Tc) =500.68 Kelvin
=227.53 Celsius
Critical Pressure (Pc) =4.838 Bar
=3629 mmHg 1Bar=0.986976785*760.0mmHg
=3.5598 log(mmHg)
Temperature-vapor pressure chart Paste to Spread Sheet
temp(Celsius) Cox Temp. log(Press[mmHg])
25 160.5 2.542
26 163.6 2.56
27 166.5 2.578
28 169.5 2.596
29 172.4 2.614
30 175.4 2.632
31 178.3 2.65
32 181.1 2.667
33 184 2.685
34 186.8 2.702
35 189.6 2.719
36 192.4 2.736
37 195.2 2.753
38 197.9 2.769
39 200.7 2.786
40 203.4 2.802
41 206.1 2.819
42 208.7 2.835
43 211.4 2.851
44 214 2.867
44.9 216.3 2.881
227.5 501.9 4.6
Properties for Extraction Gas Absorption
logP,logKow Octanol/water partition =-0.13
logS solubility to water log(gram) to 100g water =1.65
log(Henry Constant) =-4.335
Volumetric properties
Molecular Volume at 25℃ =73.1
Molecular Surface =96.42
Ovality of Molecule =1.141
Molecular weight =58.08
Critical Volume =212.1 cm^3
Density from Volume =0.795 g/cm^3
Calorimetric Properties
Heat of vaporization at Boiling Point =27836.38 J/mol
Hildebrand Solubility Parameter =19.33 MPa^0.5
Heat Capacity for Liquid =125.02 J/mol
Temperature Dependent properties
Density at Tref =0.793
temp(Celsius) Cox Temp. density[g/cm^3]
25 160.5 0.793
26 163.6 0.792
27 166.5 0.792
28 169.5 0.791
29 172.4 0.791
30 175.4 0.79
31 178.3 0.789
32 181.1 0.789
33 184 0.788
34 186.8 0.788
35 189.6 0.787
36 192.4 0.787
37 195.2 0.786
38 197.9 0.786
39 200.7 0.785
40 203.4 0.785
41 206.1 0.784
42 208.7 0.784
43 211.4 0.783
44 214 0.783
44.9 216.3 0.782
227.5 501.9 0.71
Viscosity at Tref =0.338 cP
temp(Celsius) Cox Temp. Vis.[cP]
25 160.5 0.338
26 163.6 0.335
27 166.5 0.332
28 169.5 0.329
29 172.4 0.326
30 175.4 0.323
31 178.3 0.32
32 181.1 0.317
33 184 0.315
34 186.8 0.312
35 189.6 0.309
36 192.4 0.307
37 195.2 0.304
38 197.9 0.301
39 200.7 0.299
40 203.4 0.296
41 206.1 0.294
42 208.7 0.291
43 211.4 0.289
44 214 0.286
44.9 216.3 0.284
227.5 501.9 0.079
Thermal Conductivity for Liquid at Tref =151.029 mW/mK
temp(Celsius) Cox Temp. ThrermCon[mW/mK]
25 160.5 151.029
26 163.6 150.742
27 166.5 150.456
28 169.5 150.172
29 172.4 149.888
30 175.4 149.605
31 178.3 149.323
32 181.1 149.042
33 184 148.763
34 186.8 148.484
35 189.6 148.206
36 192.4 147.929
37 195.2 147.653
38 197.9 147.377
39 200.7 147.103
40 203.4 146.83
41 206.1 146.558
42 208.7 146.286
43 211.4 146.015
44 214 145.746
44.9 216.3 145.511
227.5 501.9 107.045
Surface Tension at Tref =19.8 dynes/cm
temp(Celsius) Cox Temp. SurTen[dynes/cm]
25 160.5 19.797
26 163.6 19.685
27 166.5 19.574
28 169.5 19.463
29 172.4 19.353
30 175.4 19.244
31 178.3 19.135
32 181.1 19.027
33 184 18.919
34 186.8 18.812
35 189.6 18.705
36 192.4 18.599
37 195.2 18.493
38 197.9 18.388
39 200.7 18.284
40 203.4 18.18
41 206.1 18.077
42 208.7 17.974
43 211.4 17.872
44 214 17.77
44.9 216.3 17.682
227.5 501.9 4.973
Other Properties
Refractive Index =1.3554
Heat of Formation =-48.02 kcal/mol
2011.12.2
I got the mail from who is working in Chemical Engineering area. He wnt to buy Pirika Properties Estimation program. Now I am not doing software business except developing HSPiP (Hansen Solubility Parameters in Practice). This program include Y-MB function that calculate many properties that devevoped by me.
If you enter Smiles structure, program answer these properties.
dD dP dH dHD/A: Hansen Solubility Parameters
MVol: Molecular volume
SMILES: Smiles structure
Formula:
MWt: Molecular Weight
Density
MPt: Melting Point
BP: Boiling Point
RI: Refractive Index
VP@25°C: Vapor Pressure at 25C
RER: Relative Evaporation Ratio
ExpA ExpB: Coefficients of thermal expansion
LogOHR: Reactivity with OH Radical
MIR: Carter MIR
LogKow: Octanol/water partition coefficient (logP)
LogS: log Solubility to water g/100g
LogKsoil: partition coefficient to Soil
AA AB AC: Antoine parameters
Tc Pc Vc: Critical properties
Visc@25°C: viscosity at 25C
If your interest properties included, please buy HSPiP.
