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aromatic ester material, plausibly a terephthalate-type polyester

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Nr. i rezultatit: 20241029163110693788775 Pronari: publicuser Komente: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20241029163110693788775 Date: 2024-10-29 15:32:50 Reported by: FTIR.fun Contact: [email protected]

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Top15

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Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
Reference candidates load with this Top-15 workbench.

Based on the library matches and evidence above.

Conclusion

aromatic ester material, plausibly a terephthalate-type polyester

General assessment
-
#28876 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. Top library candidates are dominated by Poly(1,4-butylene terephthalate) and tere-/isophthalic polyester entries.
  2. Additional leading candidates such as propyl benzoate, diethyl benzene-1,4-dicarboxylate, and phenylmethyl benzoate reinforce a common aromatic ester motif.
  3. The sample contains the expected ester-defining bands: carbonyl at 1714 cm-1 and multiple C-O bands between 1270 and 1015 cm-1.
Main limitation

The library confidence is low, with no numerical separation among candidates and all reported similarities at 0.000.

Evidence & interpretation
Evidence

Key evidence

Përputhje kryesore e bibliotekës
Poly(1,4-butylene terephthalate) #28876 | match 0.0%
Drejtimi i materialit
aromatic ester material, plausibly a terephthalate-type polyester The FTIR pattern is most consistent with an aromatic ester-containing material and is plausibly aligned with a terephthalate-type polyester direction rather than a firm single-compound identification. The sample shows a strong ester carbonyl band at 1714 cm-1 together with multiple C-O stretching bands at 1270, 1115, 1102, and 1015 cm-1, plus aliphatic C-H stretching at 2943 and 2856 cm-1. The band at 725 cm-1 is also compatible with an aromatic ring out-of-plane mode seen in aromatic ester systems. This agrees with the Top-15 library pattern, which is dominated by Poly(1,4-butylene terephthalate), tere-/isophthalic polyesters, and benzoate-type esters. However, the library match confidence is explicitly low, all listed similarities are 0.000, and there is no direct reference or related-literature evidence to confirm a specific named polymer for this sample.
Support

Evidence supporting the conclusion

Only sample-relevant statements that support the present conclusion are shown here.

  1. The FTIR pattern is most consistent with an aromatic ester-containing material and is plausibly aligned with a terephthalate-type polyester direction rather than a firm single-compound identification. The sample shows a strong ester carbonyl band at 1714 cm-1 together with multiple C-O stretching bands at 1270, 1115, 1102, and 1015 cm-1, plus aliphatic C-H stretching at 2943 and 2856 cm-1. The band at 725 cm-1 is also compatible with an aromatic ring out-of-plane mode seen in aromatic ester systems. This agrees with the Top-15 library pattern, which is dominated by Poly(1,4-butylene terephthalate), tere-/isophthalic polyesters, and benzoate-type esters. However, the library match confidence is explicitly low, all listed similarities are 0.000, and there is no direct reference or related-literature evidence to confirm a specific named polymer for this sample.
  2. Top library candidates are dominated by Poly(1,4-butylene terephthalate) and tere-/isophthalic polyester entries.
  3. Additional leading candidates such as propyl benzoate, diethyl benzene-1,4-dicarboxylate, and phenylmethyl benzoate reinforce a common aromatic ester motif.
  4. The sample contains the expected ester-defining bands: carbonyl at 1714 cm-1 and multiple C-O bands between 1270 and 1015 cm-1.
  5. The combination of aromatic-associated 725 cm-1 and aliphatic C-H bands fits an aromatic ester material better than a simple aliphatic ester.
  6. The observed 1714 cm-1 band supports an ester carbonyl in a relatively conjugated or aromatic ester environment.
  7. Bands at 1270, 1115, 1102, and 1015 cm-1 support ester C-O stretching, consistent with polyester or benzoate-type chemistry.
  8. Bands at 2943 and 2856 cm-1 indicate aliphatic C-H stretching, consistent with an organic ester-containing material.
  9. The 725 cm-1 band is consistent with aromatic ring out-of-plane bending and fits the aromatic ester trend seen across the leading library candidates.
  10. The Top-15 library pattern is chemically coherent around aromatic esters, especially terephthalate/isophthalate polyester and benzoate-like structures.
Limitations

Evidence that limits the conclusion

  • The library confidence is low, with no numerical separation among candidates and all reported similarities at 0.000.
  • No related-literature evidence was recovered to verify a specific polymer such as Poly(1,4-butylene terephthalate).
  • The present peak list does not provide enough sample-specific distinguishing bands to safely separate one terephthalate polyester from other aromatic ester materials.
  • A terephthalate-type polyester is plausible, but a firm entity-level assignment to Poly(1,4-butylene terephthalate) is not supported by the current evidence alone.
  • The spectrum could also reflect another aromatic polyester or related benzoate-containing ester material within the same chemical direction.
  • Key uncertainty remains because the result is driven mainly by a broad aromatic-ester library pattern rather than confirmed literature support.
Recommendation

Suggested next verification

  • Re-measure the FTIR spectrum with full spectral review, especially the 1600-1500 cm-1 aromatic ring region and the 1300-700 cm-1 fingerprint region, to look for terephthalate-specific band patterning.
  • Compare the sample directly against authenticated spectra of Poly(1,4-butylene terephthalate), PET-type terephthalate polyesters, and isophthalate-containing polyesters.
  • If the sample is a bulk solid or plastic, DSC can help test for a polyester such as PBT by checking for characteristic melting and crystallization behavior.
  • If compositional confirmation is needed, pyrolysis-GC/MS or complementary Raman analysis would help distinguish a specific terephthalate polyester from other aromatic ester materials.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1714 1.00 - - - -
2 · 1270 0.94 - - - -
3 · 1102 0.67 - - - -
4 · 1115 0.52 - - - -
5 · 725 0.33 - - - -
6 · 1015 0.20 - - - -
7 · 2856 0.20 - - - -
8 · 2943 0.20 - - - -
9 · 1406 0.19 - - - -
10 · 1453 0.14 - - - -
11 · 1383 0.13 - - - -
Appendix

Sample information and raw spectrum

Original uploaded spectrum for reference and verification.

Baseline correction method: Asymmetric Least Squares Smoothing

The wavelength range for analysis(cm-1): [(650, 4000)]

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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