Other — 1-Hydroxybenzotriazole (HOBt) acidity, formation constant with different metals and thermodynamic parameters: Synthesis and characterization of some HOBt metal complexes - Crystal structures of two polymers: [Cu2(H2O)5(OBt)2(μ-OBt)2] · 2H2O · EtOH (1A) and [Cu(μ-OBt)(HOBt)(OBt)(EtOH)] (1B)

7 measurement groups · 106 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

potentiometric complex-formation titration

HOBt metal-ion potentiometric solution series · Unknown

50.00 ml solution with 5.00e-4 M metal ions, 1.00e-3 M ligand and KCl ionic strength 0.30; 50% ethanol or 50% dioxane-water; pH data before pH 8

Temperature: 293-313
Atmosphere: not stated
Geometry: thermostated titration cell
Context: solution metal/HOBt model system
Measurement source: 3527 and 3531-3532 / rendered p002,p006-p007 · 2.1.3; 3.1.4 · Tables 4-5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DeltaH Cu(II) in 50% dioxane	2.97	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
DeltaH Cu(II) in 50% ethanol	4.65	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
DeltaH Fe(III) in 50% dioxane	1.72	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
DeltaH Fe(III) in 50% ethanol	5.09	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
DeltaH Zn(II) in 50% dioxane	3.45	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
DeltaH Zn(II) in 50% ethanol	3.01	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
DeltaS Cu(II) in 50% dioxane at 25 deg C	32.82	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
DeltaS Cu(II) in 50% ethanol at 25 deg C	30.67	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
DeltaS Fe(III) in 50% dioxane at 25 deg C	28.39	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
DeltaS Fe(III) in 50% ethanol at 25 deg C	38.79	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
DeltaS Zn(II) in 50% dioxane at 25 deg C	27.01	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
DeltaS Zn(II) in 50% ethanol at 25 deg C	25.27	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
log Kf1 Cu(II) in 50% dioxane at 25 deg CMarked as a best value within this paper	5.0	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
log Kf1 Cu(II) in 50% ethanol at 25 deg C	3.29	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
log Kf1 Fe(III) in 50% dioxane at 25 deg C	4.95	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
log Kf1 Fe(III) in 50% ethanol at 25 deg CMarked as a best value within this paper	4.75	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
log Kf1 Zn(II) in 50% dioxane at 25 deg C	3.38	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
log Kf1 Zn(II) in 50% ethanol at 25 deg C	3.32	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
-DeltaG Cu(II) in 50% dioxane at 25 deg C	6.81	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
-DeltaG Cu(II) in 50% ethanol at 25 deg C	4.49	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
-DeltaG Fe(III) in 50% dioxane at 25 deg C	6.74	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
-DeltaG Fe(III) in 50% ethanol at 25 deg C	6.47	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
-DeltaG Zn(II) in 50% dioxane at 25 deg C	4.6	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5
-DeltaG Zn(II) in 50% ethanol at 25 deg C	4.52	—	—	Table Exact Reported	3532 / rendered p007 · Tables 4-5 · Tables 4-5

differential thermal analysis (DTA)

Calorimetry and thermal analysis

[Co(OBt)2(HOBt)2(H2O)2] pressed tablet · Pellet

60 mg sample in platinum crucible; dry nitrogen flow; 10 deg C/min; Du Pont 9900 thermal analyser

Temperature: not stated
Atmosphere: dry nitrogen
Geometry: powder in platinum crucible
Context: pristine complex
Measurement source: 3528 and 3535 / rendered p003,p010 · 2.2; Table 8 · Table 8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DTA DeltaS 1	-289.4	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA Ea 1	23.66	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA peak 1	413.7	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA collision number Z 1	0.011	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8

differential thermal analysis (DTA)

Calorimetry and thermal analysis

[Cu(OBt)2(H2O)2] pressed tablet · Pellet

60 mg sample in platinum crucible; dry nitrogen flow; 10 deg C/min; Du Pont 9900 thermal analyser

Temperature: not stated
Atmosphere: dry nitrogen
Geometry: powder in platinum crucible
Context: pristine complex
Measurement source: 3528 and 3535 / rendered p003,p010 · 2.2; Table 8 · Table 8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DTA DeltaS 1	-284.3	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA DeltaS 2	-295.0	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA Ea 1	51.8	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA Ea 2	15.8	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA peak 1	287.0	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA peak 2	340.0	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA collision number Z 1	0.017	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA collision number Z 2	0.005	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8

differential thermal analysis (DTA)

Calorimetry and thermal analysis

[Ni(OBt)(Cl)(H2O)2] pressed tablet · Pellet

60 mg sample in platinum crucible; dry nitrogen flow; 10 deg C/min; Du Pont 9900 thermal analyser

Temperature: not stated
Atmosphere: dry nitrogen
Geometry: powder in platinum crucible
Context: pristine complex
Measurement source: 3528 and 3535 / rendered p003,p010 · 2.2; Table 8 · Table 8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DTA DeltaS 1	-292.8	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA Ea 1	11.44	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA peak 1	367.9	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8
DTA collision number Z 1	0.0071	—	—	Table Exact Reported	3535 / rendered p010 · Table 8 · Table 8

potentiometric acid dissociation titration

HOBt solid control · Powder

HOBt in dioxane-water mixtures at 20-40 deg C; supplementary Table I reports pK1 +/- 0.01.

Temperature: 293-313
Atmosphere: not stated
Geometry: not stated
Context: free ligand solution
Measurement source: rendered SI p001-p003 · Supplementary material · Table I

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
pK1 dioxane-water 0% at 20 deg C	4.53	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 0% at 25 deg C	4.46	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 0% at 30 deg C	4.40	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 0% at 35 deg C	4.35	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 0% at 40 deg C	4.31	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 25% at 20 deg C	5.15	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 25% at 25 deg C	5.11	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 25% at 30 deg C	5.05	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 25% at 35 deg C	5.01	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 25% at 40 deg C	4.96	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 40% at 20 deg C	5.35	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 40% at 25 deg C	5.30	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 40% at 30 deg C	5.26	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 40% at 35 deg C	5.21	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 40% at 40 deg C	5.17	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 50% at 20 deg C	5.53	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 50% at 25 deg C	5.49	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 50% at 30 deg C	5.44	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 50% at 35 deg C	5.40	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 50% at 40 deg C	5.36	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 65% at 20 deg C	5.76	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 65% at 25 deg C	5.71	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 65% at 30 deg C	5.67	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 65% at 35 deg C	5.63	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 65% at 40 deg C	5.59	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 75% at 20 deg C	5.89	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 75% at 25 deg C	5.85	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 75% at 30 deg C	5.82	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 75% at 35 deg C	5.78	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I
pK1 dioxane-water 75% at 40 deg C	5.75	—	+/- 0.01	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table I

potentiometric acid dissociation titration

HOBt solid control · Powder

50.00 ml HOBt 1.00e-3 M with KCl ionic strength 0.30; ethanol-water media; NaOH 1.00e-2 M titrant; nitrogen purge

Temperature: 293-313
Atmosphere: not stated
Geometry: thermostated titration cell
Context: free ligand solution
Measurement source: 3527-3529 / rendered p002-p004 · 2.1.3; 3.1.1 · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
pK1 ethanol-water 0% at 20 deg C	4.53	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 0% at 25 deg C	4.46	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 0% at 40 deg C	4.31	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 25% at 20 deg C	4.62	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 25% at 25 deg C	4.58	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 25% at 40 deg C	4.45	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 40% at 20 deg C	4.64	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 40% at 25 deg C	4.61	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 40% at 40 deg C	4.52	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 50% at 20 deg C	4.91	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 50% at 25 deg C	4.88	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 50% at 40 deg C	4.79	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 65% at 20 deg C	5.02	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 65% at 25 deg C	4.99	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 65% at 40 deg C	4.91	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 75% at 20 deg C	5.22	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 75% at 25 deg C	5.19	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2
pK1 ethanol-water 75% at 40 deg C	5.12	—	—	Table Exact Reported	3529 / rendered p004 · Table 2 · Table 2

van Hoff thermodynamic analysis of HOBt acid dissociation

HOBt solid control · Powder

Supplementary Table II reports DeltaH, DeltaG and -DeltaS for dioxane-water mixtures at 20-40 deg C.

Temperature: 293-313
Atmosphere: not stated
Geometry: not stated
Context: free ligand solution
Measurement source: rendered SI p001-p003 · Supplementary material · Table II

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DeltaG dioxane-water 0% at 25 deg C	6.07	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
DeltaG dioxane-water 25% at 25 deg C	6.96	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
DeltaG dioxane-water 40% at 25 deg C	7.22	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
DeltaG dioxane-water 50% at 25 deg C	7.48	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
DeltaG dioxane-water 65% at 25 deg C	7.78	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
DeltaG dioxane-water 75% at 25 deg C	7.97	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
DeltaH dioxane-water 0%	4.75	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
DeltaH dioxane-water 25%	4.14	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
DeltaH dioxane-water 40%	3.87	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
DeltaH dioxane-water 50%	3.71	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
DeltaH dioxane-water 65%	3.62	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
DeltaH dioxane-water 75%	3.01	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
-DeltaS dioxane-water 0% at 25 deg C	4.43	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
-DeltaS dioxane-water 25% at 25 deg C	9.46	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
-DeltaS dioxane-water 40% at 25 deg C	11.24	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
-DeltaS dioxane-water 50% at 25 deg C	12.65	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
-DeltaS dioxane-water 65% at 25 deg C	13.96	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II
-DeltaS dioxane-water 75% at 25 deg C	16.64	—	—	SI Table Exact Reported	rendered SI p001-p003 · Supplementary material · Table II