Esters

[1]:

from display import display_case_module

from cases import esters_cases

display_case_module(esters_cases)

Identifier: COC(=O)C=C

UNIFAC Result: {'CH3': 1, 'CH2=CH': 1, 'COO': 1}

PSRK Result: {'CH3': 1, 'CH2=CH': 1, 'COO': 1}

Joback Result: {'-CH3': 1, '=CH2': 1, '=CH-': 1, '-COO- (ester)': 1}

Identifier: COC(=O)C1C2CCC(CC1OC(=O)C1=CC=CC=C1)N2C

UNIFAC Result: {'CH3': 1, 'CH2': 3, 'CH': 4, 'CH3N': 1, 'AC': 1, 'ACH': 5, 'COO': 2}

PSRK Result: {'CH3': 1, 'CH2': 3, 'CH': 4, 'CH3N': 1, 'AC': 1, 'ACH': 5, 'COO': 2}

Joback Result: {}

Identifier: CCN(CC)CCOC(=O)C1=CC=C(N)C=C1

UNIFAC Result: {'ACNH2': 1, 'ACH': 4, 'AC': 1, 'COO': 1, 'CH2': 3, 'CH3': 2, 'CH2N': 1}

PSRK Result: {'ACNH2': 1, 'ACH': 4, 'AC': 1, 'COO': 1, 'CH2': 3, 'CH3': 2, 'CH2N': 1}

Joback Result: {'-CH3': 2, '-CH2-': 4, 'ring=CH-': 4, 'ring=C<': 2, '-COO- (ester)': 1, '-NH2': 1, '>N- (non-ring)': 1}

Identifier: OCC(O)C1OC(=O)C(O)=C1O

UNIFAC Result: {'COO': 1, 'C=C': 1, 'OH': 4, 'CH': 2, 'CH2': 1}

PSRK Result: {'COO': 1, 'C=C': 1, 'OH': 4, 'CH': 2, 'CH2': 1}

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

Identifier: CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC

UNIFAC Result: {'CH3': 2, 'CH2': 20, 'CH2COO': 2, 'OH': 1, 'CH': 1}

PSRK Result: {'CH3': 2, 'CH2': 20, 'CH2COO': 2, 'OH': 1, 'CH': 1}

Joback Result: {'-CH3': 2, '-CH2-': 22, '>CH-': 1, '-OH (alcohol)': 1, '-COO- (ester)': 2}

Identifier: CC(=O)OC1=CC=CC=C1C(=O)O

UNIFAC Result: {'CH3COO': 1, 'AC': 2, 'ACH': 4, 'COOH': 1}

PSRK Result: {'CH3COO': 1, 'AC': 2, 'ACH': 4, 'COOH': 1}

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

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

UNIFAC Result: {'CH3COO': 1, 'CH3': 3, 'C': 1}

PSRK Result: {'CH3COO': 1, 'CH3': 3, 'C': 1}

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

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

UNIFAC Result: {'CH3COO': 3, 'CH2': 2, 'CH': 1}

PSRK Result: {'CH3COO': 3, 'CH2': 2, 'CH': 1}

Joback Result: {'-CH3': 3, '-CH2-': 2, '>CH-': 1, '-COO- (ester)': 3}

Identifier: CCCCOC(=O)CC

UNIFAC Result: {'CH3': 2, 'CH2': 3, 'CH2COO': 1}

PSRK Result: {'CH3': 2, 'CH2': 3, 'CH2COO': 1}

Joback Result: {'-CH3': 2, '-CH2-': 4, '-COO- (ester)': 1}

Identifier: CCCCOC(=O)C

UNIFAC Result: {'CH3': 1, 'CH2': 3, 'CH3COO': 1}

PSRK Result: {'CH3': 1, 'CH2': 3, 'CH3COO': 1}

Joback Result: {'-CH3': 2, '-CH2-': 3, '-COO- (ester)': 1}

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

UNIFAC Result: {'ACH': 5, 'AC': 1, 'HCOO': 1}

PSRK Result: {'ACH': 5, 'AC': 1, 'HCOO': 1}

Joback Result: {}

Identifier: COC=O

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

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

Joback Result: {}

Identifier: CCOC=O

UNIFAC Result: {'HCOO': 1, 'CH2': 1, 'CH3': 1}

PSRK Result: {'HCOO': 1, 'CH2': 1, 'CH3': 1}

Joback Result: {}