Complex

from display import display_case_module

from cases import complex_cases

display_case_module(complex_cases)

Identifier: CCCC1=C(COC(C)(C)COC(=O)OCC)C=C(CC2=CC=CC=C2)C=C1

UNIFAC Result: {'CH3': 4, 'C': 1, 'ACH': 8, 'ACCH2': 2, 'CH2O': 2, 'COO': 1, 'CH2': 2, 'AC': 2}

PSRK Result: {'CH3': 4, 'C': 1, 'ACH': 8, 'ACCH2': 2, 'CH2O': 2, 'COO': 1, 'CH2': 2, 'AC': 2}

Joback Result: {'-CH3': 4, '-CH2-': 6, '>C<': 1, 'ring=CH-': 8, 'ring=C<': 4, '-O- (non-ring)': 2, '-COO- (ester)': 1}

Identifier: CC(C)CC1=CC=C(C=C1)C(C)OC(C)(C)C

UNIFAC Result: {'CH3': 6, 'C': 1, 'ACH': 4, 'ACCH2': 1, 'CHO': 1, 'CH': 1, 'AC': 1}

PSRK Result: {'CH3': 6, 'C': 1, 'ACH': 4, 'ACCH2': 1, 'CHO': 1, 'CH': 1, 'AC': 1}

Joback Result: {'-CH3': 6, '-CH2-': 1, '>CH-': 2, '>C<': 1, 'ring=CH-': 4, 'ring=C<': 2, '-O- (non-ring)': 1}

Identifier: CCCC1=CC=C(CC(=O)OC)C=C1

UNIFAC Result: [{'CH3': 2, 'ACH': 4, 'ACCH2': 1, 'CH2COO': 1, 'CH2': 1, 'AC': 1}, {'CH3': 2, 'ACH': 4, 'ACCH2': 2, 'CH2': 1, 'COO': 1}]

PSRK Result: [{'CH3': 2, 'ACH': 4, 'ACCH2': 1, 'CH2COO': 1, 'CH2': 1, 'AC': 1}, {'CH3': 2, 'ACH': 4, 'ACCH2': 2, 'CH2': 1, 'COO': 1}]

Joback Result: {'-CH3': 2, '-CH2-': 3, 'ring=CH-': 4, 'ring=C<': 2, '-COO- (ester)': 1}

Identifier: C1=CC(=CC=C1COC(C)(C)C)CCC

UNIFAC Result: {'CH3': 4, 'C': 1, 'ACH': 4, 'ACCH2': 1, 'CH2O': 1, 'CH2': 1, 'AC': 1}

PSRK Result: {'CH3': 4, 'C': 1, 'ACH': 4, 'ACCH2': 1, 'CH2O': 1, 'CH2': 1, 'AC': 1}

Joback Result: {'-CH3': 4, '-CH2-': 3, '>C<': 1, 'ring=CH-': 4, 'ring=C<': 2, '-O- (non-ring)': 1}

Identifier: C13=C(C=C(C=C1)CC2=CC=CC(=C2)CC)CCCC3

UNIFAC Result: {'CH3': 1, 'CH2': 2, 'ACH': 7, 'ACCH2': 4, 'AC': 1}

PSRK Result: {'CH3': 1, 'CH2': 2, 'ACH': 7, 'ACCH2': 4, 'AC': 1}

Joback Result: {'-CH3': 1, '-CH2-': 2, 'ring-CH2-': 4, 'ring=CH-': 7, 'ring=C<': 5}

Identifier: C13=C(C(=C(C(=C1C)C)CC2=C(C(=C(C(=C2C)CC)O[H])N([H])[H])C)C)CCCC3

UNIFAC Result: {'CH3': 1, 'CH2': 2, 'ACCH3': 5, 'ACCH2': 4, 'ACOH': 1, 'ACNH2': 1, 'AC': 1}

PSRK Result: {'CH3': 1, 'CH2': 2, 'ACCH3': 5, 'ACCH2': 4, 'ACOH': 1, 'ACNH2': 1, 'AC': 1}

Joback Result: {'-CH3': 6, '-CH2-': 2, 'ring-CH2-': 4, 'ring=C<': 12, '-OH (phenol)': 1, '-NH2': 1}

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

UNIFAC Result: {'CH3': 3, 'C': 1, 'ACH': 5, 'CH2O': 1, 'AC': 1}

PSRK Result: {'CH3': 3, 'C': 1, 'ACH': 5, 'CH2O': 1, 'AC': 1}

Joback Result: {'-CH3': 3, '-CH2-': 1, '>C<': 1, 'ring=CH-': 5, 'ring=C<': 1, '-O- (non-ring)': 1}

Identifier: C1=CC=C(C=C1)CC2=CC=CC=C2

UNIFAC Result: {'ACH': 10, 'ACCH2': 1, 'AC': 1}

PSRK Result: {'ACH': 10, 'ACCH2': 1, 'AC': 1}

Joback Result: {'-CH2-': 1, 'ring=CH-': 10, 'ring=C<': 2}

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

UNIFAC Result: {'CH3': 4, 'C': 1, 'ACH': 5, 'CHO': 1, 'AC': 1}

PSRK Result: {'CH3': 4, 'C': 1, 'ACH': 5, 'CHO': 1, 'AC': 1}

Joback Result: {'-CH3': 4, '>CH-': 1, '>C<': 1, 'ring=CH-': 5, 'ring=C<': 1, '-O- (non-ring)': 1}

Identifier: C12=CC=CC=C1COC2

UNIFAC Result: {'ACH': 4, 'ACCH2': 1, 'CH2O': 1, 'AC': 1}

PSRK Result: {'ACH': 4, 'ACCH2': 1, 'CH2O': 1, 'AC': 1}

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