Home Page

  Recent changes

  Committee members

  Email list

  Publications

  IUPAC home page

  Related web sites

  MCM-IUPAC project

  RSS feed

Recent changes on this website

Please note.

We are no longer actively maintaining this page. For more information on updated and newly added datasheets we encourage users to subscribe to our newsfeed.

More heterogeneous datasheets for reactions on liquids have been added, specifically salts and liquid water.

October 2008

New databases for aromatics + O₃, NO₃ and HOx have been added. Currently only a small number of datasheets have been uploaded, but they will be expanded over the coming months. Datasheets for selected reactions of aromatic reaction products will also be added.

January 2008

Hetereogeneous reactions have been reorganised into new categories covering reactions on solids and liquids. In addition the subcommittee are now preparing new datasheets with recommended values.

New het. datasheets covering reactions and uptake on mineral dust and ice have now been added to the website. New summary tables for these reactions have been prepared and are now available.

June 2007

Minor rate coefficient changes in IO + DMS (SOx77), HO + HBr (iBrOx11) and HO + Br₂ (iBrOx12)

November 2006

Two new datasheets added: 2-C₄H₉O + NO₂ (RO_21) and CH₃C(O)CH₂O₂ + NO₂ (ROO_13). Minor updates made to alkoxy(RO_3-RO_6; RO_9-10 & RO_16), peroxy (ROO_6) and R + O₂ (R_oxygen9-11) databases. Please check the datasheets for any rate coefficient changes.

Update to PBr2, HOBr + hv, improved absorption cross-section data.

Error corrected in datasheet H24, N₂O₅ + H₂O (S) in uptake coefficient tabulation.

September 2006

The heterogeneous reactions database has been overhauled. The former "reactive" and "non-reactive" categories have been removed and replaced with a single database. Many of the datasheets have been updated.

Reduction in the 298 K rate coefficient for SOx61, CH₃SO + O₃ from 6.0 to 4.1 x 10^-13cm³ molecule^-1s^-1

August 2006

Update to rate coefficients for SOx22, HO + CH₃SCH₃

July 2006

Updates: oFOx26: HO + CF₃CHFCF₃, data from Tokuhashi et al 2004 incorporated into the evaluation, results in a reduction in k(298 K) from 1.9 x 10^-15cm³ molecule^-1s^-1 to 1.4 x 10^-15; k(T) re-evaluated.

iFOx3: O(¹D) + HF: isotope effect study by Chichinin added to comments. No changes in the preferred values or anything else.

iBrOx3: New data sheet: O(³P) + BrONO₂; iBrOx database re-organized accordingly.

iIOx8: I₂ + NO₃, recommended rate coefficient now given based on new studies.

Some updates to data sheets for photolysis of inorganic halogens:
BrNO₂ and BrONO: Brand new data sheets.
Cl₂O₃: No significant changes.
Cl₂O: Change in preferred spectrum. This evaluation takes two spectra into account; the former was based on a single study.
ClNO₂: New high resolution data from 2000 (Furlan) mentioned to be in good agreement. Not used in preferred values.
ClNO: No significant changes.
ClONO₂: New recommendation for quantum yields.
ClONO: No significant change.
HBr: No new data, but new spectrum recommended.
HCl: New data and new spectrum recommended.
HI: No new data, but new spectrum recommended.
HOCl: No significant changes, unpublished data removed.
OClO: New data (2003), but preferred spectrum stays the same. Band assignments added.
ClOOCl: New recommendation. Low values of the cross section from Huder and DeMore adopted.

Updates: HO + HCl (iClOx22). New data from Bryukov et al.(2006) (298 K upwards). Incorporation of their data at 298 K, which are in good agreement with the previous studies used, has little effect on the preferred values.

HO + Cl₂ (iClOx21). New data from Bryukov et al (2004) (297 K upwards). Incorporation of their data at 297 K and 330 K, which are in good agreement with the previous studies used, has no effect on the preferred values

A minor update on HO + CH₃Cl (oClOx37) - this consists of adding the last sentence in the Comments on Preferred Values for the Gola et al. (2005) 12C/13C (and H/D) isotope effects. No changes in the preferred values or anything else.

New composite data sheet for reactions of halogenated peroxy radicals + NO (+M). This data sheet covers 19 halogenated peroxy radical reaction data sheets: oFOx55,56,58-62; oRClOx34-40, and oBrOx12. There are an additional four species that have been included in the data sheet, but these do not have entries on the database: CHFClO₂, CH₃CFClO₂, CH₂ClCH₂O₂ and CHBr₂O₂.

The following data sheets have recently been reviewed and updated on the website:

1) Cl + HO₂ (iClOx8_Cl_HO2) Recent comprehensive study of Hickson and Keyser (J. Phys. Chem. A., 109, 6887, 2005) included. Results are in general good agreement with previous T-dependence direct studies (Lee and Howard, 1982; Riffault et al., 2001). Resultant recommendation differs slightly from previously, and now we only recommended values for k (= k₁ + k₂) and k₂/k, as this is all that is required for application (historically, there were recommendations for k₁, k₂ and k at 298 K and for k and k₂ as a function of temperature).
Past evaluation: k(298) = 4.3 x 10^-11;
new evaluation: 4.4 x 10^-11 cm³ molecule^-1s^-1.

2) Cl + Cl₂O₂ (iClOx19_Cl_Cl2O2) Recent T-dependence study of Ingham et al. (Faraday Discuss., 130, 89, 2005) included and adopted for recommendation. Results agree very well with Cox and Hayman (1988). Reference to unpublished Friedl data removed.
Past evaluation: k(230-300 K) = 1.0 x 10^-10; new evaluation: k(298) = 9.5 x 10^-11 cm³ molecule ^-1s^-1and Arrhenius expression for k(T) now included.

3) HO + OClO (iClOx25_HO_OClO) Recent T-dependence study of Gzierczak et al. (Int. J. Chem. Kinet., 38, 234, 2006) included and adopted for recommendation of k. Previous results of Poulet (1986) are in fair agreement and encompassed by assigned uncertainty. Past evaluation: k(298) = 6.6 x 10^-12; new evaluation: 1.0 x 10^-11 cm³ molecule ^-1s^-1.

4) Br + Cl₂O₂ (ID: iBrOx10_Br_Cl2O2) Recent T-dependence study of Ingham et al. (Faraday Discuss., 130, 89, 2005) included and adopted for recommendation. Results agree well with unpublished Friedl data, which was previous recommendation. Reference to this still included in this case. Previous evaluation: k(298) = 3.0 x 10^-12; new evaluation: 3.3 x 10^-12 cm³ molecule ^-1s^-1. k(T) now included.

June 2006

Summary sheet split into five separate documents and loaded onto the website.

March 2006

New data sheet for reactions of several fluorinated and chlorinated organic oxy radicals with O₂ and M. This data sheet contains data covering reactions oFOx45-54 and oRClOx1-33. Also included in this data sheet are data for CH₃CF₂O + O₂ and M. This reaction is not included in the database, but is in the data summary and in the data sheet.

Updates to oFOx15 (HO + CH₃CHF₂, new relative rate data from Taketani et al., 2005) and to oFOx29 (HO + CHF₂CHO, new relative rate measurement from Sellevag et al., 2005)

December 2005

Further updates to data sheets:

New data sheet added to oxy radical data base:
RO_9, CH₃CH(O)CH₂CH₃ + O₂

RO_5, CH₃CH₂CH₂CH₂O + O₂: temp dependence in rate coefficient from 270-340 K included.

RO_6, CH₃CH₂CH₂CH₂O + M:
formerly k = 2.4 x 10¹¹exp(-4130/T) s^-1 and k(298)= 2.3 x 10⁵ s^-1; updated to k = 4.6 x 10¹⁰exp(-3570/T) and k(298)= 2.9 x 10⁵.

RO_10, CH₃CH(O)CH₂CH₃ + M :
formerly k = 2.0 x 10¹⁴exp(-6860/T) s^-1 and k(298)= 2.0 x 10⁴ s^-1; updated to k = 7.2 x 10¹²exp(-5780/T) and k(298)unchanged.

Ox_VOC3, ozone + alkenes updated.

ROO16, CH₃C(O)CH₂OONO₂ + M:
formerly kinf (T) = 1.0 x 10¹⁶ exp(-10630/T) s^-1;
now kinf (T) = 1.4 x 10¹⁶ exp(-10730/T) s^-1.

Updates to photolysis data sheets P4,(CHO)₂ + hv;
P7, CH₃C(O)CH₃ + hv, and P21, CH₃C(O)OONO₂ + hv.

November 2005

The following data sheets have been updated:

MVK photolysis data sheet P8: absorption cross-section table updated.

HOx_VOC3, HO + C₂H₄ + M, kinf(298 K) = 9.0 x 10^-12(T/300)^-0.85 cm³ molecule ^-1 s^-1 from 9.0 x 10^-12.
k₀ = 8.6 x 10^-29(T/300)^-3.1[N₂]cm³ molecule ^-1 s^-1 from 7.0 x 10^-29(T/300)^-3.1[N₂].

HOx_VOC5, HO + C₃H₆ + M, formatting changes only.

X_VOC12, Cl + CH₃C(O)CH₃, rate coefficient at 298 K and Arrhenius expressions revised.

October 2005

Rate coefficient for HO + HOCH₂CHO (HOx_VOC17) has been revised down from 1.3 x 10^-11 cm³ molecule^-1 s^-1 to 1.2 x 10^-11. HOx_VOC15 & HOx_VOC21 datasheets have also been revised with no changes to rate coefficients.

April 2005

Several typographical errors in the summary sheet have been corrected:

p. 5, H + O₂ + M, kinf(298 K) = 9.5 x 10^-11 cm³ molecule ^-1 s^-1 from 7.5 x 10^-11.

p. 6, O + NO₂ + M, kinf = 2.3 x 10^-11 (T/300)^0.24; original (T/200)^0.24 is incorrect.

p. 7, HO + NO₂ + M, kinf(298 K) = 4.1 x 10^-11 (replaces 1 bar value).

p. 10, O + CH₃, rate coefficients at 298 K for both channels corrected.

p. 10, HO + C₂H₂ + M, kinf(298 K) = 1.8 x 10^-12 cm³ molecule ^-1 s^-1 from 1.4 x 10^-12.

p. 10, HO + C₃H₆ + M, kinf(298 K) = 3.0 x 10^-11 cm³ molecule ^-1 s^-1 from 2.9 x 10^-11.

p. 15, O₂ + n-C₃H₇ + M, kinf(298 K) = 8.0 x 10^-12 cm³ molecule ^-1 s^-1 from 6 x 10^-12.

p. 19, C₂H₅CO₃NO₂ + M, k₀(298 K) = 6.2 x 10^-20 [N₂]s^-1 from 8.0 x 10^-20 [N₂].

p. 30-37, O(¹D) reactions with HFCs and HCFCs: all rate coefficients corrected.

p. 39, Cl + CH₃CH₂F, rate coefficients at 298 K and Arrhenius expressions revised; data sheet oClOx24 corrected.

p. 39, Cl + CH₂FCHF₂, Arrhenius expression for second channel corrected.

p. 42, NO₃ + C₂HCl₃, exponent in Arrhenius expression should be (-2030/T), not (2030/T).

p. 43, Cl₂O₂ + M, k₀ = 3.7 x 10^-7exp(-7690/T) [N₂]s^-1 not 2.0 x 10^-7exp(-7690/T) [N₂].

p. 54, IO + IO and IONO₂ + M entries corrected in summary table.

Organic FOx (32 data sheets), BrOx and IOx databases expanded.

March 2005

The latest summary has been released. The March 2005 version now supercedes the July 2004 version. The major change is the new recommendation for the HO + HCHO reaction. New FOx, ClOx, BrOx and IOx recommendations are included.

Minor changes to HOx_VOC 3, 7, 8 and 12, and Ox_VOC 1, 3, and 14 (mainly changes to reference formatting).

Data sheet IOx4, I + O₃ added.

Typo in data sheet RO_10, CH₃O + NO (+M), corrected. The low pressure rate coefficient is k₂ = 2.3 x 10^-12 (T/300)^-0.7

Several three-body inorganic halogen data sheets have been added to the web-site. These are: iFOx 7 & 8; iClOx4, 10-13, 32, 35-38; iBrOx 7 & 20; and iIOx5, 6, 18, and 19.

February 2005

The I₂ + hv data sheet is now available (PI7); Minor changes to HOx_VOx data sheet numbers 51, 53, 54, 55, 57, 59; Minor changes to ROO 27 & 33, and P22 (pinonaldehyde photolysis).

January 2005

The latest IUPAC publication on Ox, HOx, NOx, and SOx species can be downloaded from the Atmospheric Physics and Chemistry website:

ACP volume I: Ox, HOx, NOx, and SOx compilation

The HOx_VOC, NO3_VOC, and O3_VOC databases have been expanded and re-ordered.

* HOx_VOC: four new data sheets added: HO + alpha-pinene (#9), HO + pinonaldehyde (#22), HO + 2-methyl-3-buten-2-ol (#29), and 2-hydroxy-2-methylpropanal (#33).

* NO3_VOC: 3 new data sheets added: NO3 + alpha-pinene (#9), NO3 + pinonaldehyde (#18), and NO3 + 2-methyl-3-buten-2-ol (#25)

* O3_VOC: 3 new data sheets added: O3 + alpha-pinene (#8), O3 + pinonaldehyde (#11), and O3 + 2-methyl-3-buten-2-ol (#14).

Also, the organic ClOx database has been expanded.

November 2004

November 30th. OH + HCFC data sheets are currently being loaded onto the database.

November 29th. The data sheet for the reaction HO + CO (+M) (HOx_VOC9) has been added to the database; data sheet HOx_VOC10 is redundant.

November 25th. 22 data sheets for reactions of Cl + HFCs and HCFCs have been placed in the organic ClOx database respectively. Data sheets NO3_VOC13 (NO3 + 2-methyl propanal), P22 (pinonaldehyde photolysis) have been added to the NO3 + VOC and organic photolysis databases respectively. Data sheets SOx10, 11 & 13 have been reviewed and placed in the gas-phase SOx database.

September 2004

September 7th. Data sheets for reactions of O(¹D) + HFCs and HCFCs have been placed in the organic FOx and organic ClOx databases respectively.

July 2004

July 23rd. Update to data sheet HO + HCHO (HOx_VOC11) - changes in rate coefficients. Updates to data sheets for the photolysis of halogenated species: PCl29-34 and PF1-4. Major changes to PCl 33 & 34 and PF2 & 3.

Links to data sheets for photolysis of iodinated species in the summary table have been fixed. Summary table has been updated and uploaded. Updated reaction rate coefficients are now shaded (see e.g. p52 of the summary table).

New data sheet categories for organic FOx, ClOx, BrOx, and IOx have been established. There are currently two data sheets in the organic IOx database and one in the organic BrOx database.

Errors in HI photolysis data sheet PI1 corrected. Cross-sections should have been in units of 10^-19, not 10^-20 units. Also the equation for the cross section s was missing a factor of 10^-19. These errors have now been corrected.

Data sheets added: Br+H2O2 (iBrOx5), Cl+HONO2 (iClOx15) and F+H2O (iFOx5).

February 2004

New data sheets added: 2 FOx, 1ClOx, 2 BrOx, and 6 IOx. The OIO phtolysis data sheet P2 has been updated

December 2003

Error in data sheet P10 (photolysis of MVK) corrected. This concerned the expression for the photolysis quantum yield.

The Summary file has now been updated: the links to the organics data sheets have now been established (and fixed in some instances). Rate coefficients for the organic reactions have also been updated. Updated rate coefficients and links to the new halogen data sheets have also been added where appropriate.

Data sheet ROO_34 (Criegee Intermediate + various reactants) is now available.

September 2003

Further inorganic FOx, ClOx, BrOx and IOx reaction data sheets have been added (2 FOx, 12 ClOx, 8 BrOx & 3 IOx).

July 2003

New databases of inorganic FOx, ClOx, BrOx and IOx reactions have been added. Only about half of the data sheets in each database are ready. These databases will be updated as new data sheets arrive.

Data sheet PCl13 for CH₃OCl photolysis has been updated

New thermodynamic data added for species OIO, IONO₂, and CH₃OCl.

Data sheet SOx15 (HO + SO₂ + M -> HOSO₂ + M) has now been added to the database.

June 2003

Two new categories of data sheets have now been added to the website: organic radicals + oxygen reactions (14 data sheets) and reactions of alkoxy radicals with O₂ and NOx (19 data sheets). The organic peroxide database has been expanded by three to accomodate the new data sheets: (CH₃)₃CO + NO + M,

CH₃C(O)CH₂O₂NO₂ + M, and CH₃C(O)O₂NO ₂ + M

The following data sheets have been added: X_VOC3, 4, and 6, i.e. Cl + acetylene, ethene and propene.

May 2003

The following data sheets have been added: HOx_VOC2, 3, and 5, i.e. HO + acetylene, ethene and propene.

January 2003

Errors in the acetone photolysis data sheet, P7, have been corrected. These were found in the table of parameters for the equation describing the cross-section as a function of temperature.

A discrepancy in the rate constant data in the data sheet and summary table for the NO₂+OH+M reaction was reported by Christian Plass-Duelmer, Deutscher Wetterdienst, Meteorologisches Observatorium, Hohenpeissenber. This has now been corrected in both the data sheet (NOx13) and the summary table.

A typographical error has been found and corrected in organic photolysis data sheet P6 in the equation for f(HCO)₀ which appears in comment (f) (3 lines from the bottom) and in the quantum yields for zero pressure at 298 K (f(2)₀), 380-440 nm. The numerator in the exponential term should be positive, not negative.

Error in data sheet Ox_VOC3 reported by Thomas Hard, Chemistry Dept, Portland State Univ, USA. In the table of preferred values, k (ozone + 2,3-dimethyl-2-butene) is shown as 1.1E-16 cc/molec-s. It should be 1.1E-15. This error has been corrected.

The latest version of the summary table is now available. The December 2002 version supercedes the previous version.

November 2002

Added HO + VOC8: HO + isoprene data sheet.

October 2002

29th October: added Ox_VOC3.

Six data sheets have been added (some are updates): HOx_VOC15; HOx_VOC21; NO3_VOC15; NO3_VOC16; Ox_VOC8, and Ox_VOC9. These are reactions involving methacrolein and methyl vinyl ketone.

If you are experiencing problems viewing the database, we recommend using Internet Explorer or an updated version of Netscape (Communicator v 4.7 is too old). Ensure that you have the PDF plug-ins installed on your browser.

The latest web summary is now available. Reactions in a purple font indicate an active link to a data sheet.

Several categories of gas-phase organic reactions have now been added to the database: Ox + organics (5 out of 11 data sheets available); HOx + organics (46 out of 56 data sheets available); NO3 + organics (16 out of 22 data sheets available); halogens + organics (5 out of 32 data sheets - sheets 1, 2, 5, 31, 32); organic peroxides (13 data sheets available: sheets 21 to 33 inclusive); photolysis of organics (all 21 available).

August 2002 Thermochemistry for n-C₃H₇CHO updated: standard enthalpy of formation at 298 K was -204.8 kJ/mol, now -211.8 kJ/mol. Minor corrections made to the reference list of the thermodynamics database. New thermochemical data for species: CH₂OOH, CH₃CHOOH, C₂H₅OOH, CH₃C(O)OOH, CH₃C(O)CH₂OO CH₃C(O)CH₂OH, CH₃C(O)CH₂OOH, CH₃C(O)CHO, CH₃C(O)COOH

April 2002 An error on the NO2 photolysis sheet (PNOx4_NO2.pdf) has been pointed out to us by Dr J. Kaiser: the column caption for the cross section data on page 4 read 10^19 sigma/cm^2 instead of 10^20 sigma/cm^2. This has now been corrected.

March 2002 New data sheets for various gas-phase reactions have been added to the web-site: HOx2, 3, and 10; Ox1; NOx1, 3, 5, 7, 12, 13, 16, 17, 25, 26, 29, 30, 31, 32.

Also - links to the data sheets have been incorporated into the latest summary table - simply click on the reaction and your browser will load the data sheet (in the pdf file, a 'w' will appear next to the cursor when you run it over the reaction text, this indicates a web-link). So far, this is available only for HOx, SOx, NOx, Ox, data sheets (gas phase reactions and photolysis), and heterogeneous reactions. N.b., press 'reload' if the data sheet doesn't load properly.

Errors in the reaction enthalpies in Data sheet PBr4 (OBrO photolysis) have been corrected. The lambda threshold was also corrected. Thanks to Dr Bob Hampson for drawing our attention to the errors.

November 2001 The database of SOx data sheets has been updated, and all data sheets (except SOx 15) are available. A database of four SOx photolysis reactions has now been added.

July/August 2001 Seven NOx photolysis data sheets were added to the website. Thirty-three database entries for gas phase NOx reactions have been added, however only about half of the data sheets are presently available. More data sheets will be added in the future.

Some supplementary information has now been added to the main web-page: a guide to the datasheets; an introduction to the heterogeneous datasheets and a database of thermochemical data.

Seventy-seven database entries for gas phase SOx reactions have been added, however only twenty-one of the data sheets are presently available. Updates will be reported on this page.

June 2001 Sixty photolysis data sheets were added to the website. Non-reactive datasheets h5 (HBr), h6 (HI) and h15 (NH₃) were updated. Links to Dr Rossi's homepage and the Laboratoire de Pollution Atmosphérique et Sol (LPAS/DGR) webpage have been updated.

Dr John Crowley is the latest member of the committee and his contact details can now be found on the committee members web-page.

May 2001 The reactive heterogeneous data sheets were added to the website (forty two in total).

February 2001 The first set of data sheets, covering the non-reactive heterogeneous reactions, were made available on the website. More data sheets, covering reactive heterogeneous and photolysis reactions will follow in due course.

December 2000

• Kinetic data summary document updated (web edition December 2000) to bring a few reactions into line with IUPAC VIII published in the Journal of Physical and Chemical Reference Data (29, 167-266, 2000). Available from the home page. Changes were:
  • Cl + H₂ pre-exponential corrected to 3.9x10^-11.
  • CFCl₂O₂NO₂+M, [N₂] added to k0 temp. dependent expression.
  • BrO+NO₂+M, k0 temp. dependence corrected to -1.2.

April 2000

• Kinetic data summary document updated (web edition March 2000) to bring a few reactions into line with IUPAC VIII published in the Journal of Physical and Chemical Reference Data (29, 167-266, 2000). Available from the home page.

March 2000

• Updated the link to the new JPL Kinetic Data Assessment website on our related websites links page.

October 1999

• Kinetic data summary document updates (web edition August 1999) to include updated evaluations from forthcoming IUPAC supplement VIII.
• Browsable email archives for iupac-kinetic-announce now available. All messages to this mailing list are now archived.

May 1999

• New webpages: list of IUPAC subcommittee publications and a recent changes page.
• Kinetic data summary document updated to include full reference to the recently published IUPAC Supplement VII.

January 1999

• Website went online