Table 1 The list of proposed AC and GC models for density, refractive index, heat capacity, speed of sound and surface tension of DESs at atmospheric pressure.

From: Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents

Property

Model

 

GC model

 

Density (g/cm3)

\(\rho_{{_{1} }}^{G} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta \rho_{{_{1,i} }}^{G} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta \rho_{{_{1,i} }}^{G} )_{HBD} }\)

(1)

\(\rho_{2}^{G} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta \rho_{{_{2,i} }}^{G} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta \rho_{{_{2,i} }}^{G} )_{HBD} }\)

(2)

\(\rho^{G} = \left( {\frac{{\rho_{1}^{G} }}{Mw}} \right)^{ - 0.2045} + \left( {\frac{{\rho_{2}^{G} }}{Mw}} \right)T^{ - 0.6785} + 0.2818\)

(3)

Refractive index

\(n_{{_{1} }}^{G} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta n_{{_{1,i} }}^{G} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta n_{{_{1,i} }}^{G} )_{HBD} }\)

(4)

\(n_{2}^{G} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta n_{{_{2,i} }}^{G} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta n_{{_{2,i} }}^{G} )_{HBD} }\)

(5)

\(n^{G} = \left( {n_{1}^{G} } \right)^{ - 0.3597} + \left( {n_{2}^{G} } \right)T^{ - 1.8254} + 1.3695\)

(6)

Heat capacity (J/mol K)

\(Cp_{{_{1} }}^{G} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta Cp_{{_{1,i} }}^{G} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta Cp_{{_{1,i} }}^{G} )_{HBD} }\)

(7)

\(Cp_{2}^{G} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta Cp_{{_{2,i} }}^{G} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta Cp_{{_{2,i} }}^{G} )_{HBD} }\)

(8)

\(Cp^{G} = \left( {Cp_{1}^{G} } \right)^{0.8653} + \left( {Cp_{2}^{G} } \right)T^{ - 0.4528} + 341.4081\)

(9)

Speed of sound (m/s)

\(u_{{_{1} }}^{G} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta u_{{_{1,i} }}^{G} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta u_{{_{1,i} }}^{G} )_{HBD} }\)

(10)

\(u_{2}^{G} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta u_{{_{2,i} }}^{G} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta u_{{_{2,i} }}^{G} )_{HBD} }\)

(11)

\(u^{G} = \left( {u_{1}^{G} } \right) - \left( {u_{2}^{G} } \right)T^{0.1851} + 1829.8799\)

(12)

Surface tension (mN/m)

\(\sigma_{{_{1} }}^{G} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta \sigma_{{_{1,i} }}^{G} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta \sigma_{{_{1,i} }}^{G} )_{HBD} }\)

(13)

\(\sigma_{2}^{G} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta \sigma_{{_{2,i} }}^{G} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta \sigma_{{_{2,i} }}^{G} )_{HBD} }\)

(14)

\(\sigma^{G} = \left( {\sigma_{1}^{G} } \right) - \left( {\sigma_{2}^{G} } \right)T^{0.0115} + 40.8235\)

(15)

AC model

Density (g/cm3)

\(\rho_{{_{1} }}^{A} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta \rho_{{_{1,i} }}^{A} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta \rho_{{_{1,i} }}^{A} )_{HBD} }\)

(16)

\(\rho_{2}^{A} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta \rho_{{_{2,i} }}^{A} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta \rho_{{_{2,i} }}^{A} )_{HBD} }\)

(17)

\(\rho^{A} = \left( {\frac{{\rho_{1}^{A} }}{Mw}} \right)^{ - 0.4093} + \left( {\frac{{\rho_{2}^{A} }}{Mw}} \right)T^{ - 0.7434} + 0.5139\)

(18)

Refractive index

\(n_{{_{1} }}^{A} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta n_{{_{1,i} }}^{A} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta n_{{_{1,i} }}^{A} )_{HBD} }\)

(19)

\(n_{2}^{A} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta n_{{_{2,i} }}^{A} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta n_{{_{2,i} }}^{A} )_{HBD} }\)

(20)

\(n^{A} = \left( {n_{1}^{A} Mw} \right)^{ - 0.2975} + \left( {n_{2}^{A} Mw} \right)T^{ - 2.9213} + 1.4335\)

(21)

Heat capacity (J/mol K)

\(Cp_{{_{1} }}^{A} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta Cp_{{_{1,i} }}^{A} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta Cp_{{_{1,i} }}^{A} )_{HBD} }\)

(22)

\(Cp_{2}^{A} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta Cp_{{_{2,i} }}^{A} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta Cp_{{_{2,i} }}^{A} )_{HBD} }\)

(23)

\(Cp^{A} = \left( {Cp_{1}^{A} } \right)^{0.5592} + \left( {Cp_{2}^{A} } \right)T^{0.7325} + 31.7092\)

(24)

Speed of sound (m/s)

\(u_{{_{1} }}^{A} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta u_{{_{1,i} }}^{A} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta u_{{_{1,i} }}^{A} )_{HBD} }\)

(25)

\(u_{2}^{A} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta u_{{_{2,i} }}^{A} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta u_{{_{2,i} }}^{A} )_{HBD} }\)

(26)

\(u^{A} = u_{1}^{A} - u_{2}^{A} T^{0.0258} + 1607.4690\)

(27)

Surface tension (mN/m)

\(\sigma_{{_{1} }}^{A} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta \sigma_{{_{1,i} }}^{A} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta \sigma_{{_{1,i} }}^{A} )_{HBD} }\)

(28)

\(\sigma_{2}^{A} = m_{HBA} \sum\limits_{i = 1}^{p} {k_{i} (\Delta \sigma_{{_{2,i} }}^{A} )_{HBA} } + m_{HBD} \sum\limits_{i = 1}^{q} {l_{i} (\Delta \sigma_{{_{2,i} }}^{A} )_{HBD} }\)

(29)

\(\sigma^{A} = \sigma_{1}^{A} - \sigma_{2}^{A} T^{0.0099} + 40.4052\)

(30)