Epoxides

[1]:

from display import display_case_module

from cases import epoxides_cases

display_case_module(epoxides_cases)

Identifier: O1C2OC12

UNIFAC Result: {'CHO': 2}

PSRK Result: {'CHO': 2}

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

Identifier: O1C23OC22OC132

UNIFAC Result: {}

PSRK Result: {}

Joback Result: {'-O- (ring)': 3, 'ring>C<': 3}

Identifier: C1OC11CO1

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

PSRK Result: {'H2COC': 1, 'CH2O': 1}

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

Identifier: CC1CO1

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

PSRK Result: {'CH3': 1, 'H2COCH': 1}

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

Identifier: C1OC1C1=CC=CC=C1

UNIFAC Result: {'ACH': 5, 'ACCH': 1, 'CH2O': 1}

PSRK Result: [{'ACH': 5, 'AC': 1, 'H2COCH': 1}, {'ACH': 5, 'ACCH': 1, 'CH2O': 1}]

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

Identifier: CC1C(O1)C

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

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

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

Identifier: CC1OC1(C)C

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

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

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

Identifier: CC1(CO1)C

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

PSRK Result: {'CH3': 2, 'H2COC': 1}

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

Identifier: CC1(C(O1)(C)C)C

UNIFAC Result: {}

PSRK Result: {'CH3': 4, 'COC': 1}

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