Particulars

[1]:

from display import display_case_module

from cases import particulars_cases

display_case_module(particulars_cases)

Identifier: O

UNIFAC Result: {'H2O': 1}

PSRK Result: {'H2O': 1}

Joback Result: {}

Identifier: C1=COC(=C1)C=O

UNIFAC Result: {'FURFURAL': 1}

PSRK Result: {'FURFURAL': 1}

Joback Result: {'ring=CH-': 3, 'ring=C<': 1, '-O- (ring)': 1, 'O=CH- (aldehyde)': 1}

Identifier: CS(=O)C

UNIFAC Result: {'DMSO': 1}

PSRK Result: {'DMSO': 1}

Joback Result: {}

Identifier: C=CC#N

UNIFAC Result: {'ACRY': 1}

PSRK Result: {'ACRY': 1}

Joback Result: {'=CH2': 1, '=CH-': 1, '-CN': 1}

Identifier: BrCN(CC1=CC=NC=C1)C=O

UNIFAC Result: {'C5H4N': 1, 'BR': 1, 'HCON(CH2)2': 1}

PSRK Result: {'C5H4N': 1, 'BR': 1, 'HCON(CH2)2': 1}

Joback Result: {'-CH2-': 2, 'ring=CH-': 4, 'ring=C<': 1, '-Br': 1, 'O=CH- (aldehyde)': 1, '>N- (non-ring)': 1, '-N= (ring)': 1}

Identifier: BrCN(CC1=CC=CC=C1)C=O

UNIFAC Result: {'ACH': 5, 'BR': 1, 'HCON(CH2)2': 1, 'AC': 1}

PSRK Result: {'ACH': 5, 'BR': 1, 'HCON(CH2)2': 1, 'AC': 1}

Joback Result: {'-CH2-': 2, 'ring=CH-': 5, 'ring=C<': 1, '-Br': 1, 'O=CH- (aldehyde)': 1, '>N- (non-ring)': 1}

Identifier: CN(C)C=O

UNIFAC Result: {'DMF': 1}

PSRK Result: {'DMF': 1}

Joback Result: {'-CH3': 2, 'O=CH- (aldehyde)': 1, '>N- (non-ring)': 1}

Identifier: CCN(CC)C=O

UNIFAC Result: {'CH3': 2, 'HCON(CH2)2': 1}

PSRK Result: {'CH3': 2, 'HCON(CH2)2': 1}

Joback Result: {'-CH3': 2, '-CH2-': 2, 'O=CH- (aldehyde)': 1, '>N- (non-ring)': 1}

Identifier: CN1CCCC1=O

UNIFAC Result: {'NMP': 1}

PSRK Result: {'NMP': 1}

Joback Result: {}

Identifier: C1COCCN1

UNIFAC Result: {'MORPH': 1}

PSRK Result: {'MORPH': 1}

Joback Result: {'ring-CH2-': 4, '-O- (ring)': 1, '>NH (ring)': 1}

Identifier: OC1=CSC=C1

UNIFAC Result: {'C4H3S': 1, 'OH': 1}

PSRK Result: {'C4H3S': 1, 'OH': 1}

Joback Result: {'ring=CH-': 3, 'ring=C<': 1, '-OH (phenol)': 1, '-S- (ring)': 1}

Identifier: CC1=C(SC=C1)C

UNIFAC Result: {'C4H2S': 1, 'CH3': 2}

PSRK Result: {'C4H2S': 1, 'CH3': 2}

Joback Result: {'-CH3': 2, 'ring=CH-': 2, 'ring=C<': 2, '-S- (ring)': 1}

Identifier: C1=CSC=C1

UNIFAC Result: {'C4H4S': 1}

PSRK Result: {'C4H4S': 1}

Joback Result: {'ring=CH-': 4, '-S- (ring)': 1}

Identifier: CC1=CC=CS1

UNIFAC Result: {'C4H3S': 1, 'CH3': 1}

PSRK Result: {'C4H3S': 1, 'CH3': 1}

Joback Result: {'-CH3': 1, 'ring=CH-': 3, 'ring=C<': 1, '-S- (ring)': 1}

Identifier: OC1=CC=CS1

UNIFAC Result: {'C4H3S': 1, 'OH': 1}

PSRK Result: {'C4H3S': 1, 'OH': 1}

Joback Result: {'ring=CH-': 3, 'ring=C<': 1, '-OH (phenol)': 1, '-S- (ring)': 1}

Identifier: OC1=CSC=C1O

UNIFAC Result: {'C4H2S': 1, 'OH': 2}

PSRK Result: {'C4H2S': 1, 'OH': 2}

Joback Result: {'ring=CH-': 2, 'ring=C<': 2, '-OH (phenol)': 2, '-S- (ring)': 1}

Identifier: OC1=CC(O)=CS1

UNIFAC Result: {'C4H2S': 1, 'OH': 2}

PSRK Result: {'C4H2S': 1, 'OH': 2}

Joback Result: {'ring=CH-': 2, 'ring=C<': 2, '-OH (phenol)': 2, '-S- (ring)': 1}

Identifier: OC1=CC=C(O)S1

UNIFAC Result: {'C4H2S': 1, 'OH': 2}

PSRK Result: {'C4H2S': 1, 'OH': 2}

Joback Result: {'ring=CH-': 2, 'ring=C<': 2, '-OH (phenol)': 2, '-S- (ring)': 1}

Identifier: N1C=CN=C1

UNIFAC Result: {'IMIDAZOL': 1}

PSRK Result: {}

Joback Result: {'ring=CH-': 3, '>NH (ring)': 1, '-N= (ring)': 1}

Identifier: FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F

UNIFAC Result: {'BTI': 1}

PSRK Result: {}

Joback Result: {}

Identifier: hydrogen peroxide

UNIFAC Result: {}

PSRK Result: {}

Joback Result: {}

Identifier: methane

UNIFAC Result: {}

PSRK Result: {'CH4': 1}

Joback Result: {}

Identifier: C1(=CC=CC=C1)OC(C)(C)C

UNIFAC Result: {}

PSRK Result: {}

Joback Result: {'-CH3': 3, '>C<': 1, 'ring=CH-': 5, 'ring=C<': 1, '-O- (non-ring)': 1}

Identifier: [O-][O+]=O

UNIFAC Result: {}

PSRK Result: {'O3': 1}

Joback Result: {'-O- (non-ring)': 1, '=O (other than above)': 2}

Identifier: C=C

UNIFAC Result: {}

PSRK Result: {'H2C=CH2': 1}

Joback Result: {'=CH2': 2}

Identifier: C#C

UNIFAC Result: {}

PSRK Result: {'CH=-CH': 1}

Joback Result: {'CH': 2}

Identifier: N

UNIFAC Result: {}

PSRK Result: {'NH3': 1}

Joback Result: {}

Identifier: [C-]#[O+]

UNIFAC Result: {}

PSRK Result: {'CO': 1}

Joback Result: {}

Identifier: S

UNIFAC Result: {}

PSRK Result: {'H2S': 1}

Joback Result: {}

Identifier: N#N

UNIFAC Result: {}

PSRK Result: {'N2': 1}

Joback Result: {}

Identifier: [Ar]

UNIFAC Result: {}

PSRK Result: {'AR': 1}

Joback Result: {}

Identifier: C(=O)=O

UNIFAC Result: {}

PSRK Result: {'CO2': 1}

Joback Result: {'=C=': 1, '=O (other than above)': 2}

Identifier: C

UNIFAC Result: {}

PSRK Result: {'CH4': 1}

Joback Result: {}

Identifier: O=O

UNIFAC Result: {}

PSRK Result: {'O2': 1}

Joback Result: {'=O (other than above)': 2}

Identifier: O=S=O

UNIFAC Result: {}

PSRK Result: {'SO2': 1}

Joback Result: {'=O (other than above)': 2, '-S- (non-ring)': 1}

Identifier: [N]=O

UNIFAC Result: {}

PSRK Result: {'NO': 1}

Joback Result: {}

Identifier: [N-]=[N+]=O

UNIFAC Result: {}

PSRK Result: {'N2O': 1}

Joback Result: {}

Identifier: FS(F)(F)(F)(F)F

UNIFAC Result: {}

PSRK Result: {'SF6': 1}

Joback Result: {}

Identifier: [He]

UNIFAC Result: {}

PSRK Result: {'HE': 1}

Joback Result: {}

Identifier: [Ne]

UNIFAC Result: {}

PSRK Result: {'NE': 1}

Joback Result: {}

Identifier: [Kr]

UNIFAC Result: {}

PSRK Result: {'KR': 1}

Joback Result: {}

Identifier: [Xe]

UNIFAC Result: {}

PSRK Result: {'XE': 1}

Joback Result: {}

Identifier: F

UNIFAC Result: {}

PSRK Result: {'HF': 1}

Joback Result: {}

Identifier: Cl

UNIFAC Result: {}

PSRK Result: {'HCL': 1}

Joback Result: {}

Identifier: Br

UNIFAC Result: {}

PSRK Result: {'HBR': 1}

Joback Result: {}

Identifier: I

UNIFAC Result: {}

PSRK Result: {'HI': 1}

Joback Result: {}

Identifier: C(=O)=S

UNIFAC Result: {}

PSRK Result: {'COS': 1}

Joback Result: {}

Identifier: C1CO1

UNIFAC Result: {'CH2': 1, 'CH2O': 1}

PSRK Result: {'H2COCH2': 1}

Joback Result: {'ring-CH2-': 2, '-O- (ring)': 1}

Identifier: FF

UNIFAC Result: {}

PSRK Result: {'F2': 1}

Joback Result: {'-F': 2}

Identifier: ClCl

UNIFAC Result: {}

PSRK Result: {'CL2': 1}

Joback Result: {'-Cl': 2}

Identifier: BrBr

UNIFAC Result: {}

PSRK Result: {'BR2': 1}

Joback Result: {'-Br': 2}

Identifier: C#N

UNIFAC Result: {}

PSRK Result: {'HCN': 1}

Joback Result: {}

Identifier: N(=O)[O]

UNIFAC Result: {}

PSRK Result: {'NO2': 1}

Joback Result: {'=O (other than above)': 2, '-N= (non-ring)': 1}

Identifier: C(F)(F)(F)F

UNIFAC Result: {}

PSRK Result: {'CF4': 1}

Joback Result: {'>C<': 1, '-F': 4}

Identifier: N(=O)Cl

UNIFAC Result: {}

PSRK Result: {'CLNO': 1}

Joback Result: {'-Cl': 1, '=O (other than above)': 1, '-N= (non-ring)': 1}

Identifier: CC(C)(C)N

UNIFAC Result: {}

PSRK Result: {'CH3': 3, 'CNH2': 1}

Joback Result: {'-CH3': 3, '>C<': 1, '-NH2': 1}

[19:04:12] WARNING: not removing hydrogen atom without neighbors

Identifier: hydrogen

UNIFAC Result: {}

PSRK Result: {}

Joback Result: {}