ABSTRACT

In this work a new method for determination of vaporization/sublimation enthalpies of aromatic compounds directly at T=298.15 K was developed. This method is based on the general relationship between vaporization/sublimation enthalpy and enthalpies of solution and solvation of the studied compound in any solvent. According to this method the procedure for determination of vaporization (liquids) or sublimation (solids) enthalpy includes measurement of the solution enthalpy of the compound in a selected solvent and calculation of the solvation enthalpy for this system. A group-addivity scheme for calculation of solvation enthalpies is proposed. The solvation enthalpy of compound is estimated from the solvation enthalpy of parent aromatic or heteroaromatic compound and contributions of the substituent groups. Limiting solution enthalpies of 34 aromatic compounds (substituted benzenes, naphthalenes, biphenyls, pyrene, anthracene, pyridines) in carbon tetrachloride, benzene, acetonitrile and N,N-dimethylformamide were measured in the present work at 298.15 K. Vaporization/sublimation enthalpies of 78 aromatic and heteroaromatic compounds were determined directly at 298.15 K using experimentally measured solution enthalpies and predicted values of solvation enthalpies. The results are in good agreement with available literature data.

Compounds

#	Formula	Name
1	C7H5N	benzonitrile
2	CCl4	tetrachloromethane
3	C8H8O2	methyl benzoate
4	C6H5ClO	4-chlorophenol
5	C10H14O	4-(1,1-dimethylethyl)phenol
6	C14H22O	2,4-di-tert-butylphenol
7	C9H12O	2,4,6-trimethylphenol
8	C7H8	toluene
9	C6H6	benzene
10	C10H14	(1,1-dimethylethyl)benzene
11	C7H7NO	benzamide
12	C6H6BrN	4-bromoaniline
13	C6H6ClN	2-chlorobenzeneamine
14	C6H8N2	1,2-benzenediamine
15	C6H8N2	1,4-benzenediamine
16	C6H6N2O2	2-nitroaniline
17	C6H6N2O2	3-nitrobenzenamine
18	C6H6IN	4-iodoaniline
19	C16H9NO2	1-nitropyrene
20	C10H9N	1-naphthalenamine
21	C2H3N	acetonitrile
22	C7H8O	anisole
23	C16H10	pyrene
24	C5H5N	pyridine
25	C8H8O	acetophenone
26	C6H4ClNO2	1-chloro-2-nitrobenzene
27	C6H4ClNO2	1-chloro-3-nitrobenzene
28	C6H4BrNO2	1-bromo-4-nitrobenzene
29	C7H7NO2	2-nitrotoluene
30	C7H7NO2	1-methyl-4-nitrobenzene
31	C7H6N2O4	2,4-dinitrotoluene
32	C7H5N3O6	2,4,6-trinitrotoluene
33	C14H9NO2	9-nitroanthracene
34	C10H10O4	dimethyl 1,4-benzenedicarboxylate
35	C8H4N2	1,4-benzenedicarbonitrile
36	C8H9NO2	3-methoxybenzamide
37	C10H10O4	dimethyl 1,2-benzenedicarboxylate
38	C3H7NO	dimethylformamide
39	C3H8O	propan-1-ol
40	H2O	water
41	ClK	potassium chloride

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Phase	Method	#Points
POMD	2 1	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 1; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	2 3	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 3; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	2 4	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 4; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	2 5	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 5; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	2 6	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 6; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	2 7	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 7; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	9 8	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 8; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	9 10	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 10; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	9 1	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 1; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	11 9	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 11; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	9 3	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 3; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	9 12	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 12; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	9 13	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 13; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	9 14	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 14; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	9 15	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 15; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	9 16	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 16; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	9 17	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 17; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	9 18	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 18; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	9 19	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 19; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	9 20	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 20; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 10	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 10; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	21 1	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 1; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	21 22	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 22; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	11 21	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 11; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 3	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 3; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	21 23	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 23; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 24	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 24; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	21 25	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 25; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	21 26	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 26; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 27	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 27; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 28	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 28; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 29	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 29; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	21 30	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 30; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 31	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 31; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 32	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 32; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 33	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 33; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 34	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 34; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 35	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 35; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 36	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 36; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	21 37	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 37; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	11 38	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 11; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1
POMD	38 3	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 3; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	39 40	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 39; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Titration calorimetry	1
POMD	41 40	Molar enthalpy of solution, kJ/mol ; Liquid	Mole fraction - 41; Liquid Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Power-compensation calorimetry	1

Thermodynamics Research Center / ThermoML | Thermochimica Acta

New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme

Solomonov, B. N.[Boris N.], Varfolomeev, M. A.[Mikhail A.], Nagrimanov, R. N.[Ruslan N.], Novikov, V. B.[Vladimir B.], Buzyurov, A. V.[Aleksey V.], Fedorova, Y. V.[Yulia V.], Mukhametzyanov, T. A.[Timur A.]

ABSTRACT