Ethers

[1]:

from display import display_case_module

from cases import ethers_cases

display_case_module(ethers_cases)

Identifier: OC1CC(OC2=CC=CC=C12)C1=CC=CC=C1

UNIFAC Result: {'ACH': 9, 'AC': 2, 'ACCH': 1, 'CHO': 1, 'CH2': 1, 'OH': 1}

PSRK Result: {'ACH': 9, 'AC': 2, 'ACCH': 1, 'CHO': 1, 'CH2': 1, 'OH': 1}

Joback Result: {'ring-CH2-': 1, 'ring>CH-': 2, 'ring=CH-': 9, 'ring=C<': 3, '-OH (alcohol)': 1, '-O- (ring)': 1}

Identifier: O[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O

UNIFAC Result: [{'CH2': 1, 'CH': 3, 'OH': 4, 'CHO': 1}, {'CH': 4, 'OH': 4, 'CH2O': 1}]

PSRK Result: [{'CH2': 1, 'CH': 3, 'OH': 4, 'CHO': 1}, {'CH': 4, 'OH': 4, 'CH2O': 1}]

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

Identifier: C1COCCOCCOCCOC1

UNIFAC Result: {'CH2O': 4, 'CH2': 5}

PSRK Result: {'CH2O': 4, 'CH2': 5}

Joback Result: {'ring-CH2-': 9, '-O- (ring)': 4}

Identifier: C1COCCO1

UNIFAC Result: {'CH2O': 2, 'CH2': 2}

PSRK Result: {'CH2O': 2, 'CH2': 2}

Joback Result: {'ring-CH2-': 4, '-O- (ring)': 2}

Identifier: C1COCO1

UNIFAC Result: {'CH2O': 2, 'CH2': 1}

PSRK Result: {'CH2O': 2, 'CH2': 1}

Joback Result: {'ring-CH2-': 3, '-O- (ring)': 2}

Identifier: C1COCCOCCOCCOCCOCCO1

UNIFAC Result: {'CH2O': 6, 'CH2': 6}

PSRK Result: {'CH2O': 6, 'CH2': 6}

Joback Result: {'ring-CH2-': 12, '-O- (ring)': 6}

Identifier: C1CCOC1

UNIFAC Result: {'THF': 1, 'CH2': 3}

PSRK Result: {'THF': 1, 'CH2': 3}

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

Identifier: CC1COCC1C

UNIFAC Result: {'THF': 1, 'CH2': 1, 'CH': 2, 'CH3': 2}

PSRK Result: {'THF': 1, 'CH2': 1, 'CH': 2, 'CH3': 2}

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

Identifier: CC1COCC1O

UNIFAC Result: {'THF': 1, 'CH2': 1, 'CH': 2, 'CH3': 1, 'OH': 1}

PSRK Result: {'THF': 1, 'CH2': 1, 'CH': 2, 'CH3': 1, 'OH': 1}

Joback Result: {'-CH3': 1, 'ring-CH2-': 2, 'ring>CH-': 2, '-OH (alcohol)': 1, '-O- (ring)': 1}

Identifier: CC(C)OC(C)C

UNIFAC Result: {'CH3': 4, 'CH': 1, 'CHO': 1}

PSRK Result: {'CH3': 4, 'CH': 1, 'CHO': 1}

Joback Result: {'-CH3': 4, '>CH-': 2, '-O- (non-ring)': 1}

Identifier: CCOCC

UNIFAC Result: {'CH3': 2, 'CH2': 1, 'CH2O': 1}

PSRK Result: {'CH3': 2, 'CH2': 1, 'CH2O': 1}

Joback Result: {'-CH3': 2, '-CH2-': 2, '-O- (non-ring)': 1}

Identifier: COC

UNIFAC Result: {'CH3': 1, 'CH3O': 1}

PSRK Result: {'CH3': 1, 'CH3O': 1}

Joback Result: {'-CH3': 2, '-O- (non-ring)': 1}

Identifier: C1CCC(CC1)OC2CCCCO2

UNIFAC Result: [{'CH2': 8, 'CH': 1, 'CH2O': 1, 'CHO': 1}, {'CH2': 9, 'CHO': 2}]

PSRK Result: [{'CH2': 8, 'CH': 1, 'CH2O': 1, 'CHO': 1}, {'CH2': 9, 'CHO': 2}]

Joback Result: {'ring-CH2-': 9, 'ring>CH-': 2, '-O- (non-ring)': 1, '-O- (ring)': 1}

Identifier: CCOC(=O)OC1=CC=CC=C1

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

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

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

Identifier: CC(C)OC(=O)OC1=CC=CC=C1

UNIFAC Result: {'CH3': 2, 'CHO': 1, 'COO': 1, 'AC': 1, 'ACH': 5}

PSRK Result: {'CH3': 2, 'CHO': 1, 'COO': 1, 'AC': 1, 'ACH': 5}

Joback Result: {'-CH3': 2, '>CH-': 1, 'ring=CH-': 5, 'ring=C<': 1, '-O- (non-ring)': 1, '-COO- (ester)': 1}

Identifier: CC(C)(C)OC(=O)OC1=CC=CC=C1

UNIFAC Result: {}

PSRK Result: {}

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

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

UNIFAC Result: {'ACCH2': 1, 'ACH': 5, 'COO': 1, 'C2H5O2': 1}

PSRK Result: {'ACCH2': 1, 'ACH': 5, 'COO': 1, 'C2H5O2': 1}

Joback Result: {'-CH2-': 3, 'ring=CH-': 5, 'ring=C<': 1, '-OH (alcohol)': 1, '-O- (non-ring)': 1, '-COO- (ester)': 1}

Identifier: CCOC(=O)OC(C)(C)C

UNIFAC Result: {'CH3': 4, 'C': 1, 'COO': 1, 'CH2O': 1}

PSRK Result: {'CH3': 4, 'C': 1, 'COO': 1, 'CH2O': 1}

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

Identifier: CCOC(=O)OC1C(CCC(C1C)C)C

UNIFAC Result: [{'CH3': 4, 'CH2': 2, 'CH': 4, 'CH2O': 1, 'COO': 1}, {'CH3': 4, 'CH2': 3, 'CH': 3, 'CHO': 1, 'COO': 1}]

PSRK Result: [{'CH3': 4, 'CH2': 2, 'CH': 4, 'CH2O': 1, 'COO': 1}, {'CH3': 4, 'CH2': 3, 'CH': 3, 'CHO': 1, 'COO': 1}]

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

Identifier: CCOC(=O)OCC

UNIFAC Result: {'CH3': 2, 'CH2': 1, 'COO': 1, 'CH2O': 1}

PSRK Result: {'CH3': 2, 'CH2': 1, 'COO': 1, 'CH2O': 1}

Joback Result: {'-CH3': 2, '-CH2-': 2, '-O- (non-ring)': 1, '-COO- (ester)': 1}

Identifier: COC(=O)OC1=CC=CC=C1

UNIFAC Result: {'AC': 1, 'ACH': 5, 'COO': 1, 'CH3O': 1}

PSRK Result: {'AC': 1, 'ACH': 5, 'COO': 1, 'CH3O': 1}

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

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

UNIFAC Result: {'CH3': 3, 'C': 1, 'COO': 1, 'CH3O': 1}

PSRK Result: {'CH3': 3, 'C': 1, 'COO': 1, 'CH3O': 1}

Joback Result: {'-CH3': 4, '>C<': 1, '-O- (non-ring)': 1, '-COO- (ester)': 1}

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

UNIFAC Result: [{'CH3': 3, 'CHO': 1, 'COO': 1}, {'CH3': 2, 'CH': 1, 'CH3O': 1, 'COO': 1}]

PSRK Result: [{'CH3': 3, 'CHO': 1, 'COO': 1}, {'CH3': 2, 'CH': 1, 'CH3O': 1, 'COO': 1}]

Joback Result: {'-CH3': 3, '>CH-': 1, '-O- (non-ring)': 1, '-COO- (ester)': 1}

Identifier: CCOC(=O)OC

UNIFAC Result: [{'CH3': 2, 'CH2O': 1, 'COO': 1}, {'CH3': 1, 'CH2': 1, 'CH3O': 1, 'COO': 1}]

PSRK Result: [{'CH3': 2, 'CH2O': 1, 'COO': 1}, {'CH3': 1, 'CH2': 1, 'CH3O': 1, 'COO': 1}]

Joback Result: {'-CH3': 2, '-CH2-': 1, '-O- (non-ring)': 1, '-COO- (ester)': 1}

Identifier: COC(=O)OC

UNIFAC Result: {'CH3': 1, 'COO': 1, 'CH3O': 1}

PSRK Result: {'CH3': 1, 'COO': 1, 'CH3O': 1}

Joback Result: {'-CH3': 2, '-O- (non-ring)': 1, '-COO- (ester)': 1}

Identifier: COCOC(C)OCOC

UNIFAC Result: [{'CH3': 1, 'CH': 1, 'CH3O': 2, 'CH2O': 2}, {'CH3': 2, 'CH3O': 1, 'CH2O': 2, 'CHO': 1}, {'CH3': 1, 'CH2': 1, 'CH3O': 2, 'CH2O': 1, 'CHO': 1}]

PSRK Result: [{'CH3': 1, 'CH': 1, 'CH3O': 2, 'CH2O': 2}, {'CH3': 2, 'CH3O': 1, 'CH2O': 2, 'CHO': 1}, {'CH3': 1, 'CH2': 1, 'CH3O': 2, 'CH2O': 1, 'CHO': 1}]

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

Identifier: CC(C)OCOC(C)OCOC(C)C

UNIFAC Result: [{'CH3': 5, 'CH': 1, 'CHO': 2, 'CH2O': 2}, {'CH3': 5, 'CH2': 1, 'CH2O': 1, 'CHO': 3}]

PSRK Result: [{'CH3': 5, 'CH': 1, 'CHO': 2, 'CH2O': 2}, {'CH3': 5, 'CH2': 1, 'CH2O': 1, 'CHO': 3}]

Joback Result: {'-CH3': 5, '-CH2-': 2, '>CH-': 3, '-O- (non-ring)': 4}

Identifier: CC(C)OCOCC(OCOC(C)C)OCOC(C)C

UNIFAC Result: [{'CH3': 6, 'CH': 2, 'CH2O': 4, 'CHO': 2}, {'CH3': 6, 'CH2': 1, 'CH': 1, 'CH2O': 3, 'CHO': 3}, {'CH3': 6, 'CH2': 2, 'CH2O': 2, 'CHO': 4}]

PSRK Result: [{'CH3': 6, 'CH': 2, 'CH2O': 4, 'CHO': 2}, {'CH3': 6, 'CH2': 1, 'CH': 1, 'CH2O': 3, 'CHO': 3}, {'CH3': 6, 'CH2': 2, 'CH2O': 2, 'CHO': 4}]

Joback Result: {'-CH3': 6, '-CH2-': 4, '>CH-': 4, '-O- (non-ring)': 6}

Identifier: CC(C)OCOC(OCOC(C)C)OCOC(C)C

UNIFAC Result: [{'CH3': 6, 'CHO': 3, 'CH2O': 3, 'CH': 1}, {'CH3': 6, 'CH2': 1, 'CH2O': 2, 'CHO': 4}]

PSRK Result: [{'CH3': 6, 'CHO': 3, 'CH2O': 3, 'CH': 1}, {'CH3': 6, 'CH2': 1, 'CH2O': 2, 'CHO': 4}]

Joback Result: {'-CH3': 6, '-CH2-': 3, '>CH-': 4, '-O- (non-ring)': 6}

Identifier: CC(C)OCOC(C)C

UNIFAC Result: [{'CH3': 4, 'CHO': 1, 'CH2O': 1, 'CH': 1}, {'CH3': 4, 'CH2': 1, 'CHO': 2}]

PSRK Result: [{'CH3': 4, 'CHO': 1, 'CH2O': 1, 'CH': 1}, {'CH3': 4, 'CH2': 1, 'CHO': 2}]

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

Identifier: CCOCOCC

UNIFAC Result: {'CH3': 2, 'CH2O': 2, 'CH2': 1}

PSRK Result: {'CH3': 2, 'CH2O': 2, 'CH2': 1}

Joback Result: {'-CH3': 2, '-CH2-': 3, '-O- (non-ring)': 2}

Identifier: COCOC

UNIFAC Result: [{'CH3O': 2, 'CH2': 1}, {'CH3': 1, 'CH3O': 1, 'CH2O': 1}]

PSRK Result: [{'CH3O': 2, 'CH2': 1}, {'CH3': 1, 'CH3O': 1, 'CH2O': 1}]

Joback Result: {'-CH3': 2, '-CH2-': 1, '-O- (non-ring)': 2}

Identifier: COC(O)=O

UNIFAC Result: {'COOH': 1, 'CH3O': 1}

PSRK Result: {'COOH': 1, 'CH3O': 1}

Joback Result: [{'-CH3': 1, '-O- (non-ring)': 1, '-COOH (acid)': 1}, {'-CH3': 1, '-OH (alcohol)': 1, '-COO- (ester)': 1}]

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

UNIFAC Result: {'COOH': 1, 'CHO': 1, 'CH3': 2}

PSRK Result: {'COOH': 1, 'CHO': 1, 'CH3': 2}

Joback Result: [{'-CH3': 2, '>CH-': 1, '-O- (non-ring)': 1, '-COOH (acid)': 1}, {'-CH3': 2, '>CH-': 1, '-OH (alcohol)': 1, '-COO- (ester)': 1}]

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

UNIFAC Result: {'OH': 1, 'COO': 1, 'C': 1, 'CH3': 3}

PSRK Result: {'OH': 1, 'COO': 1, 'C': 1, 'CH3': 3}

Joback Result: [{'-CH3': 3, '>C<': 1, '-O- (non-ring)': 1, '-COOH (acid)': 1}, {'-CH3': 3, '>C<': 1, '-OH (alcohol)': 1, '-COO- (ester)': 1}]

Identifier: OC(=O)OC1=CC=CC=C1

UNIFAC Result: {'OH': 1, 'COO': 1, 'AC': 1, 'ACH': 5}

PSRK Result: {'OH': 1, 'COO': 1, 'AC': 1, 'ACH': 5}

Joback Result: [{'ring=CH-': 5, 'ring=C<': 1, '-OH (alcohol)': 1, '-COO- (ester)': 1}, {'ring=CH-': 5, 'ring=C<': 1, '-O- (non-ring)': 1, '-COOH (acid)': 1}]

Identifier: C1COCON1

UNIFAC Result: {'CH2O': 2, 'CH2NH': 1}

PSRK Result: {'CH2O': 2, 'CH2NH': 1}

Joback Result: {'ring-CH2-': 3, '-O- (ring)': 2, '>NH (ring)': 1}