Acids

[1]:

from display import display_case_module

from cases import acids_cases

display_case_module(acids_cases)

Identifier: OC(O)=O

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

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

Joback Result: {'-OH (alcohol)': 1, '-COOH (acid)': 1}

Identifier: CCOC(O)=O

UNIFAC Result: {'CH3': 1, 'CH2O': 1, 'COOH': 1}

PSRK Result: {'CH3': 1, 'CH2O': 1, 'COOH': 1}

Joback Result: [{'-CH3': 1, '-CH2-': 1, '-O- (non-ring)': 1, '-COOH (acid)': 1}, {'-CH3': 1, '-CH2-': 1, '-OH (alcohol)': 1, '-COO- (ester)': 1}]

Identifier: C(CN)C(C(=O)O)N

UNIFAC Result: {'CH2': 1, 'CH2NH2': 1, 'CHNH2': 1, 'COOH': 1}

PSRK Result: {'CH2': 1, 'CH2NH2': 1, 'CHNH2': 1, 'COOH': 1}

Joback Result: {'-CH2-': 2, '>CH-': 1, '-COOH (acid)': 1, '-NH2': 2}

Identifier: CC(=O)O

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

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

Joback Result: {'-CH3': 1, '-COOH (acid)': 1}

Identifier: C(=O)O

UNIFAC Result: {'HCOOH': 1}

PSRK Result: {'HCOOH': 1}

Joback Result: {}