The nonplanarity of a peptide unit has been studied by the ab initio method (GAUSSIAN 76) conside... more The nonplanarity of a peptide unit has been studied by the ab initio method (GAUSSIAN 76) considering both the pyramidal structure of nitrogen and the variation of the ω angle for the N‐methyl‐acetamide and N‐ethyl‐acetamide in their cis and trans conformations. Several semiempirical methods have also been used for the sake of completeness of this work. All methods except CNDO and PCILO support a nonpyramidal structure for the nitrogen. The distortions of the planarity of the peptide unit show for both cis and trans conformations of the model compounds a significant asymmetric shift of the minimum on the energy curve for the ω rotation.
Excess molar enthalpies for the binary and ternary mixtures of cyclohexane, tetrahydropyran, and ... more Excess molar enthalpies for the binary and ternary mixtures of cyclohexane, tetrahydropyran, and 1,4dioxane have been measured using a Calvet microcalorimeter at 308.15 K and atmospheric pressure. The experimental binary results are correlated using the Redlich-Kister equation. The excess molar enthalpies for the ternary system are correlated using the Cibulka equation. The capability of the artificial neural network algorithm to model these data is finally studied.
Connectivity parameter of third degree of a molecule, 3 ξ Interaction parameter, χ The densities ... more Connectivity parameter of third degree of a molecule, 3 ξ Interaction parameter, χ The densities ρ, speed of sound u, data of o-toluidine (i) + tetrahydropyran (j) + N,N-dimethylformamide (k) and its {tetrahydropyran (j) + N,N-dimethylformamide (k); o-toluidine (i) + N,N-dimethylformamide (k)} binaries have been measured as a function of composition at 298.15, 303.15 and 308.15 K. The excess molar enthalpies, H E data of same set of binary mixtures have also been measured over entire composition at 308.15 K. The densities and speeds of sound data of binary and ternary mixtures have been utilized to determine their excess molar volumes, V E and excess isentropic compressibilities, κ S E. The observed thermodynamic properties of binary and ternary mixtures have been analyzed in terms of Graph theory. It has been observed that Graph theory correctly predicts the sign as well as magnitude of thermodynamic properties.
The excess molar volume, VijkE and speed of sound uijk of ternary {1-methyl pyrrolidin-2-one (i)+... more The excess molar volume, VijkE and speed of sound uijk of ternary {1-methyl pyrrolidin-2-one (i)+benzene (j)+methyl benzene, or cyclohexane (k); 1-methyl pyrrolidin-2-one (i)+methyl benzene (j)+cyclohexane (k)} and the excess molar volume, VijE excess molar enthalpy, HijE, and speed of sound, uij, of binary {1-methyl pyrrolidin-2-one (i)+benzene, or methyl benzene, or cyclohexane (j)} mixtures have been measured over the entire range
ABSTRACT Excess heat capacities, of {1-methylpyrrolidin-2-one (i) + benzene (j) + o- or m- or p-c... more ABSTRACT Excess heat capacities, of {1-methylpyrrolidin-2-one (i) + benzene (j) + o- or m- or p-chlorotoluene (k)} and of their sub-binary {1-methylpyrrolidin-2-one (i) + benzene (j)}; {benzene (i) + m- or p-chlorotoluene (j)} mixtures have been determined using their measured heat capacities data at T = (293.15, 298.15, 303.15) K and 0.1 MPa using micro differential scanning calorimeter. The results are discussed in terms of Graph (which deals with the topology of the constituent molecules) theory. The results suggest that and values commuted by Graph theory compare well with experimental values.
Molar excess volumes, V E , molar excess enthalpies, H E , and speeds of sound data, u, of pyrrol... more Molar excess volumes, V E , molar excess enthalpies, H E , and speeds of sound data, u, of pyrrolidin-2one (i) + ethanol or propan-1-ol or propan-2-ol or butan-1-ol (j) binary mixtures have been determined over entire composition range at 308.15 K. The observed speeds of sound data have been utilized to predict excess isentropic compressibilities, Ä E S of the investigated binary mixtures. The observed excess thermodynamic properties V E , H E and Ä E S have been analyzed in terms of Graph theory. The analysis of V E data by the Graph theory suggests that pyrrolidin-2-one exists mainly as a mixture of cyclic and open dimer; ethanol as a mixture of dimer and trimer; butan-1-ol and propan-2-ol as mixture of monomer and dimer and propan-1-ol as a dimer in the pure state, and their mixtures contain 1:1 molecular complex. The IR studies lend additional credence to the nature and extent of interactions for the proposed molecular entities in the mixtures. Also, it has been observed that V E , H E and Ä E S values predicted by the Graph theory compare well to with their corresponding experimental values.
The excess molar volume, VijkE and speed of sound uijk of ternary {1-methyl pyrrolidin-2-one (i)+... more The excess molar volume, VijkE and speed of sound uijk of ternary {1-methyl pyrrolidin-2-one (i)+benzene (j)+methyl benzene, or cyclohexane (k); 1-methyl pyrrolidin-2-one (i)+methyl benzene (j)+cyclohexane (k)} and the excess molar volume, VijE excess molar enthalpy, HijE, and speed of sound, uij, of binary {1-methyl pyrrolidin-2-one (i)+benzene, or methyl benzene, or cyclohexane (j)} mixtures have been measured over the entire range
Densities, ρ 123 , and speeds of sound, u 123 , of 1-methyl pyrrolidin-2-one (1) + benzene or met... more Densities, ρ 123 , and speeds of sound, u 123 , of 1-methyl pyrrolidin-2-one (1) + benzene or methyl benzene or cyclohexane (2) + propan-2-ol (3) ternary mixtures have been measured over the entire composition range at 308.15 K and atmospheric pressure. The resulting ρ 123 and V E 123 data were utilized to predict excess isentropic compressibilities, (κ E S) 123 , of the studied (1 + 2 + 3) mixtures. The observed V E 123 and (κ E S) 123 data have been analyzed in terms of Graph theory (which involved the topology of a molecule). It has been observed that V E 123 and (κ E S) 123 values determined by Graph theory compare well with their corresponding experimental values. Keywords Connectivity parameter of third degree, 3 ξ • Excess molar volumes, V E 123 • Excess isentropic compressibilities, (κ E S) 123 • Speeds of sound, u 123
ABSTRACT The densities, ρ 123, and speeds of sound, u 123, of ternary o-toluidine (OT, 1) + tetra... more ABSTRACT The densities, ρ 123, and speeds of sound, u 123, of ternary o-toluidine (OT, 1) + tetrahydropyran (THP, 2) + pyridine (Py) or benzene or toluene (3) mixtures have been measured as a function of composition at 298.15, 303.15 and 308.15 K. Values of the excess molar volumes, $ V_{123}^{\text{E}} , $ and excess isentropic compressibilities, $ (\kappa_{\text{S}}^{\text{E}} )_{123} , $ of the studied mixtures have been determined by employing the measured experimental data. The observed thermodynamic properties were fitted with the Redlich–Kister equation to determine adjustable ternary parameters and standard deviations. The $ V_{123}^{\text{E}} $ and $ (\kappa_{\text{S}}^{\text{E}} )_{123} $ values were also analyzed in terms of Graph theory. It was observed that Graph theory correctly predicts the sign as well as magnitude of $ V_{123}^{\text{E}} $ and $ (\kappa_{\text{S}}^{\text{E}} )_{123} $ values of the investigated mixtures. Analysis of the data suggests strong interactions and a more close packed arrangement in OT (1) + THP (2) + Py (3) mixtures as compared to those of the OT (1) + THP (2) + benzene (3) or toluene (3) mixtures. This may be due to the presence of a nitrogen atom in Py which results in stronger interactions for the OT:THP molecular entity as compared to those with benzene or toluene.
Excess molar volumes, V E i jk , and speeds of sound, u i jk , of pyrrolidin-2-one (2-Py) (i) + b... more Excess molar volumes, V E i jk , and speeds of sound, u i jk , of pyrrolidin-2-one (2-Py) (i) + benzene or methyl benzene (j) + propan-1-ol (k) ternary mixtures and speeds of sound, u i j , of benzene or methyl benzene (i) + propan-1-ol (j) binary mixtures have been measured dilatometrically and interferrometrically over the complete mole fraction range at 308.15 K. Speed-of-sound data have been utilized to evaluate excess isentropic compressibilities for binary and ternary mixtures. V E i jk and κ E S i jk values have been fitted to a Redlich-Kister equation to predict ternary adjustable parameters and standard deviations. Topological investigations employed for predicting excess molar volumes and excess isentropic compressibilities, κ E S i j , of 2-Py + benzene or methyl benzene or propan-1-ol binary mixtures have been extended to ternary mixtures (by employing the concept of a connectivity parameter of third degree, 3 ξ, of a molecule) to obtain an expression that describes well the measured V E i jk and κ E S i jk values. Keywords Connectivity parameter of third degree 3 ξ • Excess isentropic compressibility κ E S i jk • Excess molar volume V E i jk • Interaction energy parameter (χ) • Speed of sound u i jk
ABSTRACT Speed of sound (u12) of 1,3-dioxolane or 1,4-dioxane (1) + butan-1-ol or + butan-2-ol (2... more ABSTRACT Speed of sound (u12) of 1,3-dioxolane or 1,4-dioxane (1) + butan-1-ol or + butan-2-ol (2) binary mixtures were measured over entire composition range at 308.15 K and atmospheric pressure. The experimental data have been used to evaluate isentropic and excess isentropic compressibilities (κsE)12. Two methods, Redlich−Kister and Graph theory, were used to compute and correlate (κsE)12 values. Hence, (κsE)12 values were fitted to Redlich−Kister polynomial equation to derive binary coefficients and the standard errors between experimental and calculated quantities. (κsE)12 values were also analyzed by Graph theory, which involves the topology of the components of the mixture, to extract information about the state of components in pure and mixture states. It has been observed that (κsE)12 values analyzed by Graph theory compare well with their corresponding experimental values.
Excess molar volumes V E m Isentropic compressibility changes of mixing Ä E S Connectivity parame... more Excess molar volumes V E m Isentropic compressibility changes of mixing Ä E S Connectivity parameter of third degree 3 Interaction parameter a b s t r a c t Excess molar volumes, V E m , excess molar enthalpies, H E m , and speeds of sound data, u, of 2-pyrrolidinone (i) + benzene or toluene or o-or p-or m-xylene (j) binary mixtures have been measured as a function of composition at 308.15 K. Isentropic compressibility changes of mixing, Ä E S have been determined by employing speeds of sound data. The observed data have been estimated by employing Graph theory (which involves topology of the constituents of the mixtures). It has been observed that V E m , H E m and Ä E S values predicted by Graph theory compare well with their corresponding experimental values. IR studies lend further credence to the nature and extent of interaction of the proposed structures of molecular species in these mixtures.
Excess molar volumes, VE, excess molar enthalpies, HE, speeds of sound, u, and vapor-liquid equil... more Excess molar volumes, VE, excess molar enthalpies, HE, speeds of sound, u, and vapor-liquid equilibrium data of 1, 4-dioxane (1)+ aniline or N-methyl aniline or o-toluidine (2) binary mixtures have been measured as a function of composition at 308.15 K. ...
Molar excess volumes, V E i jk , and speeds of sound, u i jk , of 2-pyrrolidinone (2-Py) (i) + to... more Molar excess volumes, V E i jk , and speeds of sound, u i jk , of 2-pyrrolidinone (2-Py) (i) + toluene (j) + o-xylene or p-xylene (k) ternary mixtures have been determined by using a dilatometer and interferometer as a function of composition at 308.15 K. The speeds of sound of ternary mixtures have been utilized to predict their excess isentropic compressibilities. The Redlich-Kister equation has been fitted to the molar excess volumes, V E i jk , and excess isentropic compressibilities, κ E S i jk , to predict ternary adjustable parameters and standard deviations. The observed data have been analyzed in terms of the Flory theory and the Sanchez and Lacombe theory.
Excess molar volumes, VijkE, of 1,4-dioxane (i)+o-toluidine (j)+benzene or toluene or m- or p-xyl... more Excess molar volumes, VijkE, of 1,4-dioxane (i)+o-toluidine (j)+benzene or toluene or m- or p-xylene (k) ternary mixtures have been measured dilatometrically as a function of composition at 308.15K. The resulting VijkE data have been fitted to Redlich–Kister equation to evaluate ternary adjustable parameters and standard deviations σ(VijkE). The observed VijkE data have been analyzed in terms of (i) Graph theory;
Excess molar volumes VE, excess molar enthalpies HE, and speeds of sound u, data of {tetrahydropy... more Excess molar volumes VE, excess molar enthalpies HE, and speeds of sound u, data of {tetrahydropyran (i)+benzene, or toluene, or o-, or p-, or m-xylene (j)} binary mixtures have been measured as a function of composition at a temperature of 308.15K. Speeds of sound data have been utilized to predict excess isentropic compressibilities, κSE. VE, HE, and κSE data for
Molar excess volumes, vE-, and molar excess enthalpies, HE, for water (i) + lA-dioxane (j) ntixtu... more Molar excess volumes, vE-, and molar excess enthalpies, HE, for water (i) + lA-dioxane (j) ntixture have been deterntined as a. function of composition at 303 15K. The observed data have been analysed in terms of the graph-theoretical approach (which involves the concept of connectivity parameter of third degree) to extract information about the state of water and 1 A-dioxane in pure state and in the ntixture. The analysis of ye data ' by this approach suggests that while l,4-dioxane and water exist as monomer and dimer respectively in the pure state, the mixture as such con t ains predontinantly 1: I molecular complex. The energetics of the mixture have also been discussed. Recent studies'•2 have shown that water exists as an associated molecular entity in pure state in binary mixtures containing non-electrolytes. The addition of l,4-dioxane to water may cause rupture of self association in water. Thus, addition of l,4-dioxane to water brings about changes in their respective. topology. Since yrE and if' reflect the packing and interactional effects, it would be of interest to analyse
Interaction parameter, Connectivity parameter of third degree, 3 a b s t r a c t Excess molar vol... more Interaction parameter, Connectivity parameter of third degree, 3 a b s t r a c t Excess molar volumes V E , excess molar enthalpies H E , speeds of sound, u and vapour-liquid equilibrium data of 1,3-dioxolane (i) + aniline or N-methyl aniline or o-toluidine (j) binary mixtures have been measured as a function of composition at 308.15 K. Speeds of sound and vapour-liquid equilibrium data of (i + j) binary mixtures have been utilized to determine isentropic compressibilities changes of mixing, Ä E S and excess Gibb's free energy G E. The observed data have been analyzed in term of Graph theory which involves the topology of the mixture constituents.
... and predictive information for the design and optimization of heating and fuel injection syst... more ... and predictive information for the design and optimization of heating and fuel injection systems.(16 ... density data as a function of temperature are needed to model the combustion processes and ... 1. Masjuki, H.; Sohif, M.Performance evaluation of palm oil diesel blends on small ...
ABSTRACT The excess heat capacities, CPE of 1-methylpyrrolidin-2-one (1) + o-, m-, or p-chlorotol... more ABSTRACT The excess heat capacities, CPE of 1-methylpyrrolidin-2-one (1) + o-, m-, or p-chlorotoluene (2) and pyrrolidin-2-one (1) + o-, m-, or p-chlorotoluene (2) binary mixtures have been measured as a function of composition at (293.15, 298.15, and 303.15) K using microdifferential scanning calorimetry. The CPE data have been fitted to Redlich–Kister equation to calculate binary adjustable parameters and standard deviations. The measured properties of the studied mixtures have been analyzed in terms of Graph theory (which deals with the topology of the constituent of mixtures). It has been observed that Graph theory describes well the CPE data of the investigated binary mixtures.
The nonplanarity of a peptide unit has been studied by the ab initio method (GAUSSIAN 76) conside... more The nonplanarity of a peptide unit has been studied by the ab initio method (GAUSSIAN 76) considering both the pyramidal structure of nitrogen and the variation of the ω angle for the N‐methyl‐acetamide and N‐ethyl‐acetamide in their cis and trans conformations. Several semiempirical methods have also been used for the sake of completeness of this work. All methods except CNDO and PCILO support a nonpyramidal structure for the nitrogen. The distortions of the planarity of the peptide unit show for both cis and trans conformations of the model compounds a significant asymmetric shift of the minimum on the energy curve for the ω rotation.
Excess molar enthalpies for the binary and ternary mixtures of cyclohexane, tetrahydropyran, and ... more Excess molar enthalpies for the binary and ternary mixtures of cyclohexane, tetrahydropyran, and 1,4dioxane have been measured using a Calvet microcalorimeter at 308.15 K and atmospheric pressure. The experimental binary results are correlated using the Redlich-Kister equation. The excess molar enthalpies for the ternary system are correlated using the Cibulka equation. The capability of the artificial neural network algorithm to model these data is finally studied.
Connectivity parameter of third degree of a molecule, 3 ξ Interaction parameter, χ The densities ... more Connectivity parameter of third degree of a molecule, 3 ξ Interaction parameter, χ The densities ρ, speed of sound u, data of o-toluidine (i) + tetrahydropyran (j) + N,N-dimethylformamide (k) and its {tetrahydropyran (j) + N,N-dimethylformamide (k); o-toluidine (i) + N,N-dimethylformamide (k)} binaries have been measured as a function of composition at 298.15, 303.15 and 308.15 K. The excess molar enthalpies, H E data of same set of binary mixtures have also been measured over entire composition at 308.15 K. The densities and speeds of sound data of binary and ternary mixtures have been utilized to determine their excess molar volumes, V E and excess isentropic compressibilities, κ S E. The observed thermodynamic properties of binary and ternary mixtures have been analyzed in terms of Graph theory. It has been observed that Graph theory correctly predicts the sign as well as magnitude of thermodynamic properties.
The excess molar volume, VijkE and speed of sound uijk of ternary {1-methyl pyrrolidin-2-one (i)+... more The excess molar volume, VijkE and speed of sound uijk of ternary {1-methyl pyrrolidin-2-one (i)+benzene (j)+methyl benzene, or cyclohexane (k); 1-methyl pyrrolidin-2-one (i)+methyl benzene (j)+cyclohexane (k)} and the excess molar volume, VijE excess molar enthalpy, HijE, and speed of sound, uij, of binary {1-methyl pyrrolidin-2-one (i)+benzene, or methyl benzene, or cyclohexane (j)} mixtures have been measured over the entire range
ABSTRACT Excess heat capacities, of {1-methylpyrrolidin-2-one (i) + benzene (j) + o- or m- or p-c... more ABSTRACT Excess heat capacities, of {1-methylpyrrolidin-2-one (i) + benzene (j) + o- or m- or p-chlorotoluene (k)} and of their sub-binary {1-methylpyrrolidin-2-one (i) + benzene (j)}; {benzene (i) + m- or p-chlorotoluene (j)} mixtures have been determined using their measured heat capacities data at T = (293.15, 298.15, 303.15) K and 0.1 MPa using micro differential scanning calorimeter. The results are discussed in terms of Graph (which deals with the topology of the constituent molecules) theory. The results suggest that and values commuted by Graph theory compare well with experimental values.
Molar excess volumes, V E , molar excess enthalpies, H E , and speeds of sound data, u, of pyrrol... more Molar excess volumes, V E , molar excess enthalpies, H E , and speeds of sound data, u, of pyrrolidin-2one (i) + ethanol or propan-1-ol or propan-2-ol or butan-1-ol (j) binary mixtures have been determined over entire composition range at 308.15 K. The observed speeds of sound data have been utilized to predict excess isentropic compressibilities, Ä E S of the investigated binary mixtures. The observed excess thermodynamic properties V E , H E and Ä E S have been analyzed in terms of Graph theory. The analysis of V E data by the Graph theory suggests that pyrrolidin-2-one exists mainly as a mixture of cyclic and open dimer; ethanol as a mixture of dimer and trimer; butan-1-ol and propan-2-ol as mixture of monomer and dimer and propan-1-ol as a dimer in the pure state, and their mixtures contain 1:1 molecular complex. The IR studies lend additional credence to the nature and extent of interactions for the proposed molecular entities in the mixtures. Also, it has been observed that V E , H E and Ä E S values predicted by the Graph theory compare well to with their corresponding experimental values.
The excess molar volume, VijkE and speed of sound uijk of ternary {1-methyl pyrrolidin-2-one (i)+... more The excess molar volume, VijkE and speed of sound uijk of ternary {1-methyl pyrrolidin-2-one (i)+benzene (j)+methyl benzene, or cyclohexane (k); 1-methyl pyrrolidin-2-one (i)+methyl benzene (j)+cyclohexane (k)} and the excess molar volume, VijE excess molar enthalpy, HijE, and speed of sound, uij, of binary {1-methyl pyrrolidin-2-one (i)+benzene, or methyl benzene, or cyclohexane (j)} mixtures have been measured over the entire range
Densities, ρ 123 , and speeds of sound, u 123 , of 1-methyl pyrrolidin-2-one (1) + benzene or met... more Densities, ρ 123 , and speeds of sound, u 123 , of 1-methyl pyrrolidin-2-one (1) + benzene or methyl benzene or cyclohexane (2) + propan-2-ol (3) ternary mixtures have been measured over the entire composition range at 308.15 K and atmospheric pressure. The resulting ρ 123 and V E 123 data were utilized to predict excess isentropic compressibilities, (κ E S) 123 , of the studied (1 + 2 + 3) mixtures. The observed V E 123 and (κ E S) 123 data have been analyzed in terms of Graph theory (which involved the topology of a molecule). It has been observed that V E 123 and (κ E S) 123 values determined by Graph theory compare well with their corresponding experimental values. Keywords Connectivity parameter of third degree, 3 ξ • Excess molar volumes, V E 123 • Excess isentropic compressibilities, (κ E S) 123 • Speeds of sound, u 123
ABSTRACT The densities, ρ 123, and speeds of sound, u 123, of ternary o-toluidine (OT, 1) + tetra... more ABSTRACT The densities, ρ 123, and speeds of sound, u 123, of ternary o-toluidine (OT, 1) + tetrahydropyran (THP, 2) + pyridine (Py) or benzene or toluene (3) mixtures have been measured as a function of composition at 298.15, 303.15 and 308.15 K. Values of the excess molar volumes, $ V_{123}^{\text{E}} , $ and excess isentropic compressibilities, $ (\kappa_{\text{S}}^{\text{E}} )_{123} , $ of the studied mixtures have been determined by employing the measured experimental data. The observed thermodynamic properties were fitted with the Redlich–Kister equation to determine adjustable ternary parameters and standard deviations. The $ V_{123}^{\text{E}} $ and $ (\kappa_{\text{S}}^{\text{E}} )_{123} $ values were also analyzed in terms of Graph theory. It was observed that Graph theory correctly predicts the sign as well as magnitude of $ V_{123}^{\text{E}} $ and $ (\kappa_{\text{S}}^{\text{E}} )_{123} $ values of the investigated mixtures. Analysis of the data suggests strong interactions and a more close packed arrangement in OT (1) + THP (2) + Py (3) mixtures as compared to those of the OT (1) + THP (2) + benzene (3) or toluene (3) mixtures. This may be due to the presence of a nitrogen atom in Py which results in stronger interactions for the OT:THP molecular entity as compared to those with benzene or toluene.
Excess molar volumes, V E i jk , and speeds of sound, u i jk , of pyrrolidin-2-one (2-Py) (i) + b... more Excess molar volumes, V E i jk , and speeds of sound, u i jk , of pyrrolidin-2-one (2-Py) (i) + benzene or methyl benzene (j) + propan-1-ol (k) ternary mixtures and speeds of sound, u i j , of benzene or methyl benzene (i) + propan-1-ol (j) binary mixtures have been measured dilatometrically and interferrometrically over the complete mole fraction range at 308.15 K. Speed-of-sound data have been utilized to evaluate excess isentropic compressibilities for binary and ternary mixtures. V E i jk and κ E S i jk values have been fitted to a Redlich-Kister equation to predict ternary adjustable parameters and standard deviations. Topological investigations employed for predicting excess molar volumes and excess isentropic compressibilities, κ E S i j , of 2-Py + benzene or methyl benzene or propan-1-ol binary mixtures have been extended to ternary mixtures (by employing the concept of a connectivity parameter of third degree, 3 ξ, of a molecule) to obtain an expression that describes well the measured V E i jk and κ E S i jk values. Keywords Connectivity parameter of third degree 3 ξ • Excess isentropic compressibility κ E S i jk • Excess molar volume V E i jk • Interaction energy parameter (χ) • Speed of sound u i jk
ABSTRACT Speed of sound (u12) of 1,3-dioxolane or 1,4-dioxane (1) + butan-1-ol or + butan-2-ol (2... more ABSTRACT Speed of sound (u12) of 1,3-dioxolane or 1,4-dioxane (1) + butan-1-ol or + butan-2-ol (2) binary mixtures were measured over entire composition range at 308.15 K and atmospheric pressure. The experimental data have been used to evaluate isentropic and excess isentropic compressibilities (κsE)12. Two methods, Redlich−Kister and Graph theory, were used to compute and correlate (κsE)12 values. Hence, (κsE)12 values were fitted to Redlich−Kister polynomial equation to derive binary coefficients and the standard errors between experimental and calculated quantities. (κsE)12 values were also analyzed by Graph theory, which involves the topology of the components of the mixture, to extract information about the state of components in pure and mixture states. It has been observed that (κsE)12 values analyzed by Graph theory compare well with their corresponding experimental values.
Excess molar volumes V E m Isentropic compressibility changes of mixing Ä E S Connectivity parame... more Excess molar volumes V E m Isentropic compressibility changes of mixing Ä E S Connectivity parameter of third degree 3 Interaction parameter a b s t r a c t Excess molar volumes, V E m , excess molar enthalpies, H E m , and speeds of sound data, u, of 2-pyrrolidinone (i) + benzene or toluene or o-or p-or m-xylene (j) binary mixtures have been measured as a function of composition at 308.15 K. Isentropic compressibility changes of mixing, Ä E S have been determined by employing speeds of sound data. The observed data have been estimated by employing Graph theory (which involves topology of the constituents of the mixtures). It has been observed that V E m , H E m and Ä E S values predicted by Graph theory compare well with their corresponding experimental values. IR studies lend further credence to the nature and extent of interaction of the proposed structures of molecular species in these mixtures.
Excess molar volumes, VE, excess molar enthalpies, HE, speeds of sound, u, and vapor-liquid equil... more Excess molar volumes, VE, excess molar enthalpies, HE, speeds of sound, u, and vapor-liquid equilibrium data of 1, 4-dioxane (1)+ aniline or N-methyl aniline or o-toluidine (2) binary mixtures have been measured as a function of composition at 308.15 K. ...
Molar excess volumes, V E i jk , and speeds of sound, u i jk , of 2-pyrrolidinone (2-Py) (i) + to... more Molar excess volumes, V E i jk , and speeds of sound, u i jk , of 2-pyrrolidinone (2-Py) (i) + toluene (j) + o-xylene or p-xylene (k) ternary mixtures have been determined by using a dilatometer and interferometer as a function of composition at 308.15 K. The speeds of sound of ternary mixtures have been utilized to predict their excess isentropic compressibilities. The Redlich-Kister equation has been fitted to the molar excess volumes, V E i jk , and excess isentropic compressibilities, κ E S i jk , to predict ternary adjustable parameters and standard deviations. The observed data have been analyzed in terms of the Flory theory and the Sanchez and Lacombe theory.
Excess molar volumes, VijkE, of 1,4-dioxane (i)+o-toluidine (j)+benzene or toluene or m- or p-xyl... more Excess molar volumes, VijkE, of 1,4-dioxane (i)+o-toluidine (j)+benzene or toluene or m- or p-xylene (k) ternary mixtures have been measured dilatometrically as a function of composition at 308.15K. The resulting VijkE data have been fitted to Redlich–Kister equation to evaluate ternary adjustable parameters and standard deviations σ(VijkE). The observed VijkE data have been analyzed in terms of (i) Graph theory;
Excess molar volumes VE, excess molar enthalpies HE, and speeds of sound u, data of {tetrahydropy... more Excess molar volumes VE, excess molar enthalpies HE, and speeds of sound u, data of {tetrahydropyran (i)+benzene, or toluene, or o-, or p-, or m-xylene (j)} binary mixtures have been measured as a function of composition at a temperature of 308.15K. Speeds of sound data have been utilized to predict excess isentropic compressibilities, κSE. VE, HE, and κSE data for
Molar excess volumes, vE-, and molar excess enthalpies, HE, for water (i) + lA-dioxane (j) ntixtu... more Molar excess volumes, vE-, and molar excess enthalpies, HE, for water (i) + lA-dioxane (j) ntixture have been deterntined as a. function of composition at 303 15K. The observed data have been analysed in terms of the graph-theoretical approach (which involves the concept of connectivity parameter of third degree) to extract information about the state of water and 1 A-dioxane in pure state and in the ntixture. The analysis of ye data ' by this approach suggests that while l,4-dioxane and water exist as monomer and dimer respectively in the pure state, the mixture as such con t ains predontinantly 1: I molecular complex. The energetics of the mixture have also been discussed. Recent studies'•2 have shown that water exists as an associated molecular entity in pure state in binary mixtures containing non-electrolytes. The addition of l,4-dioxane to water may cause rupture of self association in water. Thus, addition of l,4-dioxane to water brings about changes in their respective. topology. Since yrE and if' reflect the packing and interactional effects, it would be of interest to analyse
Interaction parameter, Connectivity parameter of third degree, 3 a b s t r a c t Excess molar vol... more Interaction parameter, Connectivity parameter of third degree, 3 a b s t r a c t Excess molar volumes V E , excess molar enthalpies H E , speeds of sound, u and vapour-liquid equilibrium data of 1,3-dioxolane (i) + aniline or N-methyl aniline or o-toluidine (j) binary mixtures have been measured as a function of composition at 308.15 K. Speeds of sound and vapour-liquid equilibrium data of (i + j) binary mixtures have been utilized to determine isentropic compressibilities changes of mixing, Ä E S and excess Gibb's free energy G E. The observed data have been analyzed in term of Graph theory which involves the topology of the mixture constituents.
... and predictive information for the design and optimization of heating and fuel injection syst... more ... and predictive information for the design and optimization of heating and fuel injection systems.(16 ... density data as a function of temperature are needed to model the combustion processes and ... 1. Masjuki, H.; Sohif, M.Performance evaluation of palm oil diesel blends on small ...
ABSTRACT The excess heat capacities, CPE of 1-methylpyrrolidin-2-one (1) + o-, m-, or p-chlorotol... more ABSTRACT The excess heat capacities, CPE of 1-methylpyrrolidin-2-one (1) + o-, m-, or p-chlorotoluene (2) and pyrrolidin-2-one (1) + o-, m-, or p-chlorotoluene (2) binary mixtures have been measured as a function of composition at (293.15, 298.15, and 303.15) K using microdifferential scanning calorimetry. The CPE data have been fitted to Redlich–Kister equation to calculate binary adjustable parameters and standard deviations. The measured properties of the studied mixtures have been analyzed in terms of Graph theory (which deals with the topology of the constituent of mixtures). It has been observed that Graph theory describes well the CPE data of the investigated binary mixtures.
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Papers by Jaibir S Yadav