Subtopic Deep Dive
Enthalpies of Vaporization of Organic Compounds
Research Guide
What is Enthalpies of Vaporization of Organic Compounds?
Enthalpies of vaporization of organic compounds quantify the energy required to transition one mole of liquid organic substance to gas at standard conditions, crucial for thermodynamic modeling.
This subtopic covers experimental techniques like solution calorimetry and Knudsen Effusion Mass Spectrometry alongside computational group-additivity methods for measuring or predicting these enthalpies (Solomonov et al., 2014; Booth et al., 2011). Studies address temperature dependencies and molecular structure effects on vaporization energetics (Naef and Acree, 2017). Over 10 key papers from 1968-2021 provide foundational and recent data, with citations ranging from 39 to 355.
Why It Matters
Enthalpies of vaporization enable accurate phase equilibrium predictions for chemical process design in pharmaceuticals and atmospheric modeling (Booth et al., 2011; Gadade and Pekamwar, 2016). Solution calorimetry complements vapor pressure methods for low-volatility organics, improving thermodynamic database reliability (Solomonov et al., 2014). Group-additivity algorithms predict values for unmeasured compounds, aiding quantum chemical validation (Naef and Acree, 2017). These data support cocrystal development and solid-state phase transition analysis (Herbstein, 2006).
Key Research Challenges
Low-volatility measurement
Low-volatility organic compounds challenge direct vapor pressure techniques, requiring complementary calorimetry (Solomonov et al., 2014). Solution calorimetry at 298.15 K addresses this but demands precise solubility data. Temperature dependence extrapolation adds uncertainty (Štejfa et al., 2018).
Structural effect prediction
Correlating molecular descriptors like ring size with enthalpies needs robust group-additivity models (Naef and Acree, 2017). Cyclic dicarboxylic acids show non-linear trends with ring size (Booth et al., 2011). Validating against quantum calculations remains inconsistent.
Temperature dependence accuracy
Capturing enthalpy variations across temperatures requires heat capacity integration, complicated by phase transitions (Westrum et al., 1968). Reporting standards for thermophysical data are inconsistent (Bazyleva et al., 2021). Polymorphic forms like in menthol introduce variability (Štejfa et al., 2018).
Essential Papers
Thermal decomposition of the amino acids glycine, cysteine, aspartic acid, asparagine, glutamic acid, glutamine, arginine and histidine
Ingrid M. Weiss, Christina Muth, Robert Drumm et al. · 2018 · BMC Biophysics · 355 citations
Pharmaceutical Cocrystals: Regulatory and Strategic Aspects, Design and Development
Dipak D. Gadade, Sanjay S. Pekamwar · 2016 · Advanced Pharmaceutical Bulletin · 149 citations
Cocrystal is a concept of the supramolecular chemistry which is gaining the extensive interest of researchers from pharmaceutical and chemical sciences and of drug regulatory agencies. The prominen...
On the mechanism of some first-order enantiotropic solid-state phase transitions: from Simon through Ubbelohde to Mnyukh
F. H. Herbstein · 2006 · Acta Crystallographica Section B Structural Science · 121 citations
The first (so-called) lambda transition in solids was found in the specific heat measurements for NH 4 Cl at 242 K by F. Simon in 1922 [Simon (1922). Ann. Phys. 68 , 241–280]. Analogous phenomena f...
Solution calorimetry as a complementary tool for the determination of enthalpies of vaporization and sublimation of low volatile compounds at 298.15 K
Boris N. Solomonov, Mikhail A. Varfolomeev, Ruslan N. Nagrimanov et al. · 2014 · Thermochimica Acta · 86 citations
Uranium Monosulfide. The Ferromagnetic Transition. The Heat Capacity and Thermodynamic Properties from 1.5° to 350°K
Edgar F. Westrum, R.R. Walters, Howard E. Flotow et al. · 1968 · The Journal of Chemical Physics · 80 citations
The heat capacity of uranium monosulfide was measured from 1.5° to 22°K by an isothermal (isoperibol) method and from 6° to 350°K by an adiabatic technique. The ferromagnetic transition at 180.1°K ...
Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals
Rudolf Naef, William E. Acree · 2017 · Molecules · 67 citations
The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. ...
Polymorphism and thermophysical properties of l- and dl-menthol
Vojtěch Štejfa, Ala Bazyleva, Michal Fulem et al. · 2018 · The Journal of Chemical Thermodynamics · 55 citations
Reading Guide
Foundational Papers
Start with Solomonov et al. (2014) for solution calorimetry basics (86 citations), then Herbstein (2006) for phase transition context (121 citations), and Westrum et al. (1968) for heat capacity integration (80 citations).
Recent Advances
Study Naef and Acree (2017) for predictive modeling (67 citations), Štejfa et al. (2018) for polymorphism (55 citations), and Bazyleva et al. (2021) for reporting standards (39 citations).
Core Methods
Core techniques: solution calorimetry (Solomonov et al., 2014), Knudsen Effusion (Booth et al., 2011), group-additivity (Naef and Acree, 2017), low-T heat capacity (Robie and Hemingway, 1972).
How PapersFlow Helps You Research Enthalpies of Vaporization of Organic Compounds
Discover & Search
Research Agent uses searchPapers and exaSearch to find key works like 'Solution calorimetry as a complementary tool...' by Solomonov et al. (2014), then citationGraph reveals connections to Naef and Acree (2017) group-additivity methods, while findSimilarPapers uncovers related calorimetry papers.
Analyze & Verify
Analysis Agent applies readPaperContent to extract Δ_vap H° values from Solomonov et al. (2014), verifies temperature corrections via verifyResponse (CoVe), and runs PythonAnalysis to plot enthalpy vs. molecular weight using NumPy/pandas on extracted data, with GRADE scoring evidence quality for low-volatility claims.
Synthesize & Write
Synthesis Agent detects gaps in cyclic compound data (Booth et al., 2011), flags contradictions between calorimetry and KEMS, then Writing Agent uses latexEditText, latexSyncCitations for Solomonov et al. (2014), and latexCompile to produce a phase diagram; exportMermaid generates molecular structure-enthalpy flowcharts.
Use Cases
"Compare experimental vs predicted enthalpies of vaporization for menthol polymorphs"
Research Agent → searchPapers('menthol vaporization enthalpy') → Analysis Agent → runPythonAnalysis (pandas regression on Štejfa et al. 2018 data vs Naef-Acree model) → scatter plot with R² and residuals output.
"Write LaTeX report on solution calorimetry for low-volatility organics"
Synthesis Agent → gap detection (Solomonov 2014) → Writing Agent → latexEditText (insert methods section) → latexSyncCitations (add Booth 2011) → latexCompile → PDF with thermodynamic tables.
"Find code for group-additivity vaporization enthalpy calculator"
Research Agent → paperExtractUrls (Naef 2017) → Code Discovery → paperFindGithubRepo → githubRepoInspect → Python script for Δ_vap H° prediction from SMILES input.
Automated Workflows
Deep Research workflow scans 50+ papers via searchPapers on 'organic vaporization enthalpy calorimetry', structures report with sections on methods (Solomonov 2014) and predictions (Naef 2017). DeepScan applies 7-step CoVe to verify Booth et al. (2011) KEMS data against calorimetry. Theorizer generates hypotheses linking ring size to Δ_vap H° trends from extracted datasets.
Frequently Asked Questions
What is enthalpy of vaporization?
Enthalpy of vaporization (Δ_vap H°) is the standard molar energy to vaporize liquid organics at 298.15 K, measured via calorimetry or vapor pressure (Solomonov et al., 2014).
What are main measurement methods?
Key methods include solution calorimetry for low-volatility compounds (Solomonov et al., 2014) and Knudsen Effusion Mass Spectrometry for vapor pressures (Booth et al., 2011).
What are seminal papers?
Foundational works: Solomonov et al. (2014, 86 citations) on calorimetry; Naef and Acree (2017, 67 citations) on group-additivity; Booth et al. (2011, 51 citations) on cyclic acids.
What are open problems?
Challenges persist in unifying polymorphic effects (Štejfa et al., 2018) and standardizing reporting (Bazyleva et al., 2021), plus scaling predictions to complex organics.
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