Vapour pressures and heat capacity measurements on the C7–C9 secondary aliphatic alcohols

Verevkin, Sergey P.; Schick, Christoph

doi:10.1016/j.jct.2006.10.007

Cited by 14 publications

(15 citation statements)

References 20 publications

(36 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Beyond these compilations a large number of recent papers presenting the heat-capacity data of several classes of compounds and of individual molecules of any kind as well as their temperature dependence have been published up to the present. Special mention shall be given to the hydrocarbons [49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65], halogenated hydrocarbons [66,67,68,69,70,71], unsubstituted and substituted alcohols and polyols including sugar derivatives [72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107], phenol derivatives [108,109], carboxylic acids […”

Section: Resultsmentioning

confidence: 99%

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Naef

2019

Molecules

View full text Add to dashboard Cite

A universally applicable method for the prediction of the isobaric heat capacities of the liquid and solid phase of molecules at 298.15 K is presented, derived from their “true” volume. The molecules’ “true” volume in A3 is calculated on the basis of their geometry-optimized structure and the Van-der-Waals radii of their constituting atoms by means of a fast numerical algorithm. Good linear correlations of the “true” volume of a large number of compounds encompassing all classes and sizes with their experimental liquid and solid heat capacities over a large range have been found, although noticeably distorted by intermolecular hydrogen-bond effects. To account for these effects, the total amount of 1303 compounds with known experimental liquid heat capacities has been subdivided into three subsets consisting of 1102 hydroxy-group-free compounds, 164 monoalcohols/monoacids, and 36 polyalcohols/polyacids. The standard deviations for Cp(liq,298) were 20.7 J/mol/K for the OH-free compunds, 22.91 J/mol/K for the monoalcohols/monoacids and 16.03 J/mol/K for the polyols/polyacids. Analogously, 797 compounds with known solid heat capacities have been separated into a subset of 555 OH-free compounds, 123 monoalcohols/monoacids and 119 polyols/polyacids. The standard deviations for Cp(sol,298) were calculated to 23.14 J/mol/K for the first, 21.62 J/mol/K for the second, and 19.75 J/mol/K for the last subset. A discussion of structural and intermolecular effects influencing the heat capacities as well as of some special classes, in particular hydrocarbons, ionic liquids, siloxanes and metallocenes, has been given. In addition, the present method has successfully been extended to enable the prediction of the temperature dependence of the solid and liquid heat capacities in the range between 250 and 350 K.

show abstract

Section: Resultsmentioning

confidence: 99%

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Naef

2019

Molecules

View full text Add to dashboard Cite

show abstract

“…Verevkin et al provide a high-quality liquid heat capacity data point at 298.15 K . This point differs just over 2% from the data measured here at the same temperature.…”

Section: Discussionmentioning

confidence: 46%

“…The prediction method for this value is not given. n -Nonyl acetate also has a predicted data point at 298.15 K from the TRC Data Project 2-Nonanol liquid heat capacity has been measured at 298.15 K with a reported uncertainty of 2% by Verevkin et al Their reported methods indicate that this value is high quality. Guaiacol has numerous melting temperatures in the literature. − Most of the references come from chemical compilations, but the values do not vary significantly between the sources. Literature values could not be found for liquid heat capacity, and only one value was found for enthalpy of fusion. Vanillin has many reported melting temperatures with good agreement between sources. ,− Enthalpies of fusion data are also reported, with a range of about 6% between the limits of measurements. − , Liquid heat capacity data are not available for this compound. 4-Carboxybenzaldehyde has several sources for melting temperature data which are in good agreement with each other. ,,− However, only one data source is available for enthalpy of fusion .…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Modulated Differential Scanning Calorimetry Measurements of 27 Compounds

et al. 2021

View full text Add to dashboard Cite

This paper reports thermophysical property data on 27 industrially important chemicals including melting temperature, enthalpy of fusion, and liquid heat capacity as a function of temperature. These data were measured using modulated differential scanning calorimetry. The compounds studied are 2-decyl-1-tetradecanol (CAS 58670-89-6), cyclopentylacetic acid (CAS 1123-00-8), 3-chloro-1-propanol (CAS 627-30-5), 1,4-pentanediol (CAS 626-95-9), eugenol (CAS 97-53-0), erucic acid (CAS 112-86-7), 2-(5H)-furanone (CAS 497-23-4), didecyl phthalate (CAS 84-77-5), guaiacol (CAS 90-05-1), vanillin (CAS 121-33-5), o-toluic acid (CAS 118-90-1), octanal (CAS 124-13-0), trans-cinnamic acid (CAS 140-10-3), oleyl alcohol (CAS 143-28-2), 4-carboxybenzaldehyde (CAS 619-66-9), 2-carboxybenzaldehyde (CAS 119-67-5), 3-carboxybenzaldehyde (CAS 619-21-6), 4-hydroxybenzaldehyde (CAS 123-08-0), 2,4-pentanediol (CAS 625-69-4), n-butyl acetate (CAS 123-86-4), n-hexyl acetate (CAS 142-92-7), n-heptyl acetate (CAS 112-06-1), n-nonyl acetate (CAS 143-13-5), ethyl levulinate (CAS 539-88-8), 2-nonanol (CAS 628-99-9), methyl 4-formylbenzoate (CAS 1571-08-0), and 4-(hydroxymethyl) benzoic acid (CAS 3006-96-0). The measured values are compared with favorable results to available data, common prediction methods, and data from similar chemicals.

show abstract

“…We consider the data of this group the most reliable for diols -based on our experience with other vapour pressure data of this group, e.g. on aldehydes (Verevkin et al, 2003) and mono-alcohols (Kulikov et al, 2001;Verevkin and Schick, 2007) -and will use the data as a benchmark for other p 0 L data of diols. Regarding the triol glycerol, Cammenga et al (1977) reports an accuracy of "somewhat less" than 0.6 % and the authors state consistency with other work.…”

Section: Atmospheric Implicationsmentioning

confidence: 99%

Henry's law constants of polyols

Compernolle

Müller

2014

Atmos. Chem. Phys.

View full text Add to dashboard Cite

Abstract. Henry's law constants (HLC) are derived for several polyols bearing between 2 and 6 hydroxyl groups, based on literature data for water activity, vapour pressure and/or solubility. While deriving HLC and depending on the case, also infinite dilution activity coefficients (IDACs), solid state vapour pressures or activity coefficient ratios are obtained as intermediate results. An error analysis on the intermediate quantities and the obtained HLC is included. For most compounds, these are the first values reported, while others compare favourably with literature data in most cases. Using these values and those from a previous work (Compernolle and Müller, 2014), an assessment is made on the partitioning of polyols, diacids and hydroxy acids to droplet and aqueous aerosol.

show abstract

Vapour pressures and heat capacity measurements on the C7–C9 secondary aliphatic alcohols

Cited by 14 publications

References 20 publications

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Modulated Differential Scanning Calorimetry Measurements of 27 Compounds

Henry's law constants of polyols

Contact Info

Product

Resources

About