Thermodynamic Properties of Thioxanthone between 80 and 540 K

被引:9
作者
Yagofarov, Mikhail I. [1 ]
Sokolov, Andrey A. [1 ]
Gerasimov, Alexander V. [1 ]
Solomonov, Boris N. [1 ]
Stepurko, Elena N. [2 ]
Yurkshtovich, Yana N. [2 ]
机构
[1] Kazan Fed Univ, Dept Phys Chem, Kazan 420008, Russia
[2] Belarusian State Univ, Chem Dept, Minsk 220030, BELARUS
关键词
HEAT-CAPACITY; MOLECULAR-CRYSTALS; SUBLIMATION; ENTHALPIES; ENTROPY; FUSION; DFT;
D O I
10.1021/acs.jced.2c00446
中图分类号
O414.1 [热力学];
学科分类号
摘要
Much attention has been paid to experimental investigation of the thermodynamic properties of aromatic and heteroaromatic compounds since the beginning of the 20th century. The available data on thioxanthone (THX), sulfur-containing heterocycle, is in a significant scatter. The phase transition enthalpies of THX were reconciled by combining conventional measurements and empiric approaches recently developed in our laboratory. The heat capacities in the crystal and liquid states were determined by adiabatic calorimetry and power-compensated differential scanning calorimetry. The fusion enthalpy at the melting temperature was measured and adjusted to 298.15 K according to Kirchhoff's law of thermochemistry. The value at 298.15 K was found using solution calorimetry. From these data, the temperature dependence of the sublimation enthalpy was evaluated. Ideal gas-phase heat capacities were calculated applying rigid rotor-harmonic oscillator approximation and then used to independently derive the temperature dependence of the sublimation enthalpy.
引用
收藏
页码:3583 / 3588
页数:6
相关论文
共 32 条
[1]   Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds and Ionic Liquids. Sublimation, Vaporization, and Fusion Enthalpies from 1880 to 2015. Part 2. C11-C192 [J].
Acree, William, Jr. ;
Chickos, James S. .
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 2017, 46 (01)
[2]   MP2, DFT and ab initio calculations on thioxanthone [J].
Beni, Alireza Salimi ;
Chermahini, Alireza Najafi ;
Sharghi, Hashem ;
Monfared, Setareh Mirzaei .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 82 (01) :49-55
[3]   Thermodynamic properties of [C6mim][NTf2] in the condensed state [J].
Blokhin, Andrey V. ;
Paulechka, Yauheni U. ;
Kabo, Gennady J. .
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2006, 51 (04) :1377-1388
[4]   ESTIMATION OF HEAT CAPACITY OF LIQUIDS [J].
BONDI, A .
INDUSTRIAL & ENGINEERING CHEMISTRY FUNDAMENTALS, 1966, 5 (04) :442-&
[7]   Towards reliable ab initio sublimation pressures for organic molecular crystals - are we there yet? [J].
Cervinka, Ctirad ;
Beran, Gregory J. O. .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 21 (27) :14799-14810
[8]   Evaluation of Accuracy of Ideal-Gas Heat Capacity and Entropy Calculations by Density Functional Theory (DFT) for Rigid Molecules [J].
Cervinka, Ctirad ;
Fulem, Michal ;
Ruzicka, Kvetoslav .
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2012, 57 (01) :227-232
[9]   HEAT-CAPACITY CORRECTIONS TO A STANDARD STATE - A COMPARISON OF NEW AND SOME LITERATURE METHODS FOR ORGANIC LIQUIDS AND SOLIDS [J].
CHICKOS, JS ;
HOSSEINI, S ;
HESSE, DG ;
LIEBMAN, JF .
STRUCTURAL CHEMISTRY, 1993, 4 (04) :271-278
[10]   Thermodynamic properties of indan: Experimental and computational results [J].
Chirico, Robert D. ;
Steele, William V. ;
Kazakov, Andrei F. .
JOURNAL OF CHEMICAL THERMODYNAMICS, 2016, 96 :41-51