Data booklet

Diploma Programme

Chemistry data booklet
First examinations 2009

Diploma Programme

First published March 2007
Revised edition published September 2008

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Contents

1. Some relevant equations 1
2. Physical constants and unit conversions 1
3. The electromagnetic spectrum 1
4. Names of the elements 2
5. The periodic table 3
6. Melting points and boiling points of the elements 4
7. First ionization energy, electron affinity and electronegativity of the 5
elements
8. Atomic and ionic radii of the elements 6
9. Covalent bond lengths 7
10. Bond enthalpies and average bond enthalpies at 298 K 7
11. Organic compounds—thermodynamic data 8
12. Enthalpies of combustion 9
13. Lattice enthalpies at 298 K (experimental and theoretical values) 10
14. Standard electrode potentials 12
15. Strengths of organic acids and bases 13
16. Acid–base indicators 14
17. Infrared data 15
18. 1H NMR data 16
19. 2-Amino acids 17
20. Structural formulas of some medicines and drugs 19
21. Structural formulas of some biological molecules 21
22. Structural formulas of some food chemistry molecules 22
23. References 24

Notes
This booklet cannot be used for paper 1 of the examination (SLP1 and HLP1), but the periodic table
given on page 3 will be available as part of these examination papers. Clean copies of this booklet
must be made available to candidates for papers 2 and 3 (SLP2, SLP3, HLP2 and HLP3).



1. Some relevant equations
I0 − Ea
log10 = εlc k = Ae RT
I

Ea
ln k = – = ln A c=f λ
RT

PV = nRT ∆G Ö = ∆H Ö − T ∆S Ö

q=mcΔT E=hf

2. Physical constants and unit conversions
Avogadro’s constant (L) = 6.02 × 1023 mol–1
Gas constant (R) = 8.31 J K–1 mol–1
Molar volume of an ideal gas at 273 K and 1.01 × 105 Pa = 2.24 × 10 –2 m3 mol–1 (= 22.4 dm3 mol–1)
Planck’s constant (h) = 6.63 × 10 –34 J s
Specific heat capacity of water = 4.18 kJ kg–1 K–1 (= 4.18 J g–1 K–1)
Ionic product constant for water (Kw) = 1.00 × 10 –14 at 298 K
1 atm = 1.01 × 105 Pa
1 dm3 = 1 litre = 1 × 10 –3 m3 = 1 × 103 cm3

3. The electromagnetic spectrum
Energy

10 –16 10 –14 10 –12 10 –10 10 –8 10 –6 10 –4 10 –2 10 0 102 104 106 108 wavelength / m

γ rays X rays UV IR microwaves radio waves

V I B G Y O R
400 700
wavelength / nm

Chemistry data booklet 1


4. Names of the elements
Element Symbol Atomic Element Symbol Atomic
number number
actinium Ac 89 mendelevium Md 101
aluminium Al 13 mercury Hg 80
americium Am 95 molybdenum Mo 42
antimony Sb 51 neodymium Nd 60
argon Ar 18 neon Ne 10
arsenic As 33 neptunium Np 93
astatine At 85 nickel Ni 28
barium Ba 56 niobium Nb 41
berkelium Bk 97 nitrogen N 7
beryllium Be 4 nobelium No 102
bismuth Bi 83 osmium Os 76
bohrium Bh 107 oxygen O 8
boron B 5 palladium Pd 46
bromine Br 35 phosphorus P 15
cadmium Cd 48 platinum Pt 78
caesium Cs 55 plutonium Pu 94
calcium Ca 20 polonium Po 84
californium Cf 98 potassium K 19
carbon C 6 praseodymium Pr 59
cerium Ce 58 promethium Pm 61
chlorine Cl 17 protactinium Pa 91
chromium Cr 24 radium Ra 88
cobalt Co 27 radon Rn 86
copper Cu 29 rhenium Re 75
curium Cm 96 rhodium Rh 45
dubnium Db 105 rubidium Rb 37
dysprosium Dy 66 ruthenium Ru 44
einsteinium Es 99 rutherfordium Rf 104
erbium Er 68 samarium Sm 62
europium Eu 63 scandium Sc 21
fermium Fm 100 seaborgium Sg 106
fluorine F 9 selenium Se 34
francium Fr 87 silicon Si 14
gadolinium Gd 64 silver Ag 47
gallium Ga 31 sodium Na 11
germanium Ge 32 strontium Sr 38
gold Au 79 sulfur S 16
hafnium Hf 72 tantalum Ta 73
hassium Hs 108 technetium Tc 43
helium He 2 tellurium Te 52
holmium Ho 67 terbium Tb 65
hydrogen H 1 thallium Tl 81
indium In 49 thorium Th 90
iodine I 53 thulium Tm 69
iridium Ir 77 tin Sn 50
iron Fe 26 titanium Ti 22
krypton Kr 36 tungsten W 74
lanthanum La 57 uranium U 92
lawrencium Lr 103 vanadium V 23
lead Pb 82 xenon Xe 54
lithium Li 3 ytterbium Yb 70
lutetium Lu 71 yttrium Y 39
magnesium Mg 12 zinc Zn 30
manganese Mn 25 zirconium Zr 40
meitnerium Mt 109

2 Chemistry data booklet

5. The periodic table
1 2 3 4 5 6 7 0
1 2
1 H Atomic number He
1.01 4.00
Element

3 4 5 6 7 8 9 10
2 Relative atomic mass
Li Be B C N O F Ne
6.94 9.01 10.81 12.01 14.01 16.00 19.00 20.18
11 12 13 14 15 16 17 18
3 Na Mg Al Si P S Cl Ar
22.99 24.31 26.92 28.09 30.97 32.06 35.45 39.95
19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
4 K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
39.10 40.08 44.96 47.90 50.94 52.00 54.94 55.85 58.93 58.71 63.55 65.38 69.74 72.59 74.92 78.96 79.91 83.80
37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
5 Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
85.47 87.62 88.91 91.22 92.91 95.94 98.91 101.07 102.91 106.42 107.87 112.41 114.82 118.69 121.75 127.60 126.90 131.30
55 56 57 † 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86
6 Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
132.91 137.33 138.91 178.49 180.95 183.85 186.21 190.23 192.22 195.09 196.97 200.59 204.37 207.19 208.98 210 209.99 222.02
87 88 89 ‡ 104 105 106 107 108 109
7 Fr Ra Ac Rf Db Sg Bh Hs Mt
223.02 226.03 227.03 260 262.11 266.12 264.12 269.13 268.13

58 59 60 61 62 63 64 65 66 67 68 69 70 71
† Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
140.12 140.91 144.24 144.91 150.35 151.96 157.25 158.93 162.50 164.93 167.26 168.93 173.04 174.97

90 91 92 93 94 95 96 97 98 99 100 101 102 103
‡ Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
232.04 231.04 238.03 239.05 239.05 243.06 247.07 247.07 252.08 254.09 253.09 257.10 255.09 257

3

4
6. Melting points and boiling points of the elements
14 1
H Melting point / K He
20 4

454 1551
Element 2573 3925 63 55 53 25

Li Be Boiling point / K B C N O F Ne
1615 3243 2823 5100 77 90 85 27

371 922 933 1683 317 392 172 84
Na Mg Al Si P S Cl Ar
1156 1380 2740 2628 553 718 238 87

336 1112 1814 1933 2163 2130 1517 1808 1768 1728 1356 693 303 1210 1090 490 266 116
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
1033 1757 3104 3560 3653 2943 2235 3023 3143 3003 2840 1180 2676 3103 886 958 332 121

312 1042 1795 2125 2740 2883 2445 2583 2239 1827 1235 594 429 505 904 723 387 161
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
959 1657 3611 4650 5015 5833 5150 4173 4000 3243 2485 1038 2353 2543 2023 1263 457 166

302 998 1194 2500 3269 3683 3453 2973 2683 2045 1337 234 577 601 544 527 575 202
Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
942 1913 3730 4875 5700 5933 5900 5570 4403 4100 3353 630 1730 2013 1833 1235 610 211

300 973 1323
Fr Ra Ac
950 1413 3473


7. First ionization energy, electron affinity and electronegativity of the elements

1312 –73 First ionization energy / Electron affinity / kJ mol –1 2372

H kJ mol–1 2nd EA / kJ mol –1 He
2.2
Element

520 –60 900 801 –27 1086 –122 1402 1314 –141 1681 –328 2081
Electronegativity +798
Li Be B C N O F Ne
1.0 1.6 2.0 2.6 3.0 3.4 4.0

496 –53 738 578 –42 789 –134 1012 –72 1000 –200 1251 –349 1521
+640
0.9 1.3 1.6 1.9 2.2 2.6 3.2
419 –48 590 –2 631 –18 658 –8 650 –51 653 –64 717 759 –15 758 –64 737 –112 746 –119 906 579 –41 762 –119 947 –79 941 –195 1140 –325 1351

0.8 1.0 1.4 1.5 1.6 1.7 1.6 1.8 1.9 1.9 1.9 1.7 1.8 2.0 2.2 2.6 3.0

403 47 550 –5 616 -30 660 –41 664 –86 685 –72 702 –53 711 –101 720 –110 805 –54 731 –126 868 558 –29 709 –107 834 –101 869 –190 1008 –295 1170

0.8 1.0 1.2 1.3 1.6 2.2 2.1 2.2 2.3 2.2 1.9 1.7 1.8 2.0 2.1 2.1 2.7

376 –46 503 –14 538 –45 680 761 –31 770 –79 760 –14 840 –106 880 –151 870 – 205 890 –223 1007 589 –19 716 –35 703 –91 812 –183 –270 1037

0.8 0.9 1.1 1.3 1.5 1.7 1.9 2.2 2.2 2.2 2.4 1.9 1.8 1.8 1.9 2.0 2.2

393 –44 509 –10 499 –34

Fr Ra Ac
0.7 0.9 1.1

5

6
8. Atomic and ionic radii of the elements
30 Atomic
radius /
H 10–12 m He
154 (1–) Element

152 112 88 77 70 66 64
Ionic
Li Be radius / B C N O F Ne
10–12 m
68 (1+) 30 (2+) 16 (3+) 260 (4–) 171 (3–) 146 (2–) 133 (1–)
186 160 143 117 110 104 99

42 (4+)
98 (1+) 65 (2+) 45 (3+) 271 (4–) 212 (3–) 190 (2–) 181 (1–)
231 197 160 146 131 125 129 126 125 124 128 133 141 122 121 117 114

90 (2+) 80 (2+) 76 (2+) 74 (2+) 96 (1+) 53 (4+)
133 (1+) 94 (2+) 81 (3+) 68 (4+) 88 (2+) 63 (3+) 60 (4+) 64 (3+) 63 (3+) 72 (2+) 69 (2+) 74 (2+) 62 (3+) 272 (4–) 222 (3–) 202 (2–) 196 (1–)
244 215 180 157 141 136 135 133 134 138 144 149 166 162 141 137 133

72 (3+) 65 (4+) 68 (3+) 67 (3+) 86 (2+) 112 (2+)
148 (1+) 110 (2+) 93 (3+) 80 (4+) 64 (5+) 68 (4+) 37 (7+) 62 (4+) 60 (4+) 62 (4+) 126 (1+) 97 (2+) 81 (3+) 71 (4+) 245 (3–) 222 (2–) 219 (1–)
262 217 188 157 143 137 137 134 135 138 144 152 171 175 170 140 140

64 (5+) 66 (4+) 63 (4+) 63 (4+) 68 (3+) 80 (2+) 137 (1+) 127 (1+) 150 (1+) 120 (2+) 120 (3+) 94 (4+)
167 (1+) 134 (2+) 115 (3+) 76 (4+) 72 (6+) 42 (6+) 38 (7+) 39 (8+) 63 (4+) 63 (4+) 85 (3+) 110 (2+) 93 (3+) 84 (4+) 76 (5+) 67 (6+) 62 (7+)
270 220 188

Fr Ra Ac
180 (1+) 148 (2+) 112 (3+)



9. Covalent bond lengths
Bond Bond length / nm Bond Bond length / nm

H–H 0.074 C–H 0.108
C–C 0.154 Si–H 0.148
C=C 0.134 N–H 0.101
C≡C 0.120 P–H 0.144
C C (in benzene) 0.140 O–H 0.096
Si–Si 0.235 S–H 0.134
N–N 0.145 F–H 0.092
N=N 0.120 Cl–H 0.127
N≡N 0.110 Br–H 0.141
P–P 0.221 I–H 0.161
O–O 0.148
O=O 0.121 C–O 0.143
S–S 0.205 C=O 0.120
S=S 0.189 C–N 0.147
F–F 0.142 C=N 0.130
Cl–Cl 0.199 C≡N 0.116
Br–Br 0.228 C–F 0.138
I–I 0.267 C–Cl 0.177
C–Br 0.194
C–I 0.214

Si–O 0.161

10. Bond enthalpies and average bond enthalpies at 298 K
Bond ΔH / kJ mol –1 Bond ΔH / kJ mol –1

H–H 436 C–H 413
C–C 347 Si–H 318
C=C 612 N–H 391
C≡C 838 P–H 321
C C (benzene) 505 O–H 464
Si–Si 226 S–H 364
N–N 158 F–H 568
N=N 410 Cl–H 432
N≡N 945 Br–H 366
P–P 198 I–H 298
O–O 144
O=O 498 C–O 358
S–S 266 C=O 746
F–F 158 C–N 286
Cl–Cl 243 C=N 615
Br–Br 193 C≡N 887
I–I 151 C–F 467
C–Cl 346
C–Br 290
C–I 228
Si–O 466



11. Organic compounds—thermodynamic data

Substance Formula State ∆H Ö /
f ∆G Ö /
f
SÖ /
kJ mol–1 kJ mol–1 J K–1 mol–1

methane CH4 g –75 –51 186
ethane C2H6 g –85 –33 230
propane C3H8 g –105 –23 270
butane C4H10 g –127 –16 310
pentane C5H12 l –173 –9 261
hexane C6H14 l –199 –4 296
ethene C2H4 g 52 68 220
propene C3H6 g 20 75 267
but-1-ene C4H8 g 0* 72 306
cis-but-2-ene C4H8 g –8 66 301
trans-but-2-ene C4H8 g –12 63 296
ethyne C2H2 g 228 209 201
propyne C3H4 g 187 194 248
buta-1,3-diene C4H6 g 110 152 279
cyclohexane C6H12 l –156 27 204
benzene C6H6 l 49 125 173
methylbenzene C6H5CH3 l 12 111 320
ethylbenzene C6H5CH2CH3 l –13 120 255
phenylethene C6H5CHCH2 l 104 203 345
chloromethane CH3Cl g –82 –57 235
dichloromethane CH2Cl2 l –124 –63 178
trichloromethane CHCl3 l –135 –71 202
bromomethane CH3Br g –37 –26 246
iodomethane CH3I l –16 13 163
chloroethane C2H5Cl g –137 –53
bromoethane C2H5Br l –91
chlorobenzene C6H5Cl l 11 94
methanol CH3OH l –239 –166 240
ethanol C2H5OH l –277 –175 161
phenol C6H5OH s –165 –48
methanal HCHO g –109 –113 219
ethanal CH3CHO g –191 –128 160
propanone (CH3)2CO l –248 –155
methanoic acid HCOOH l –425 –361 129
ethanoic acid CH3COOH l –485 –390 160
benzoic acid C6H5COOH s –385 –245
methylamine CH3NH2 g –23 32 243

* (–0.4)


12. Enthalpies of combustion
The values of the molar enthalpy of combustion (∆H  )
c in the following table refer to a temperature of 298 K and a pressure of 1.01 × 105 Pa (1 atm).

Substance Formula State ∆H  / kJ mol–1
c
Substance Formula State ∆H  / kJ mol–1
c

hydrogen H2 g –286 propan-1-ol C3H7OH 1 –2021
sulfur S s –297 butan-1-ol C4H9OH 1 –2676
carbon (graphite) C s –394 cyclohexanol C6H11OH s –3727
carbon monoxide CO g –283 phenol C6H5OH s –3053
methane CH4 g –890 ethoxyethane (C2H5)2O l –2724
ethane C2H6 g –1560 methanal HCHO g –571
propane C3H8 g –2219 ethanal CH3CHO g –1167
butane C4H10 g –2877 benzaldehyde C6H5CHO l –3525
pentane C5H12 l –3509 propanone (CH3)2CO l –1817
hexane C6H14 l –4163 pentan-3-one (C2H5)2CO l –3100
octane C8H18 l –5470 phenylethanone CH3COC6H5 l –4149
cyclohexane C6H12 l –3920 methanoic acid HCOOH l –254
ethene C2H4 g –1411 ethanoic acid CH3COOH l –874
buta-1,3-diene C4H6 g –2541 benzoic acid C6H5COOH s –3227
ethyne C2H2 g –1301 ethanedioic acid (COOH)2 s –243
benzene C6H6 l –3267 ethyl ethanoate CH3COOC2H5 l –2238
methylbenzene C6H5CH3 l –3910 ethanamide CH3CONH2 s –1185
naphthalene C10H8 s –5156 methylamine CH3NH2 g –1085
chloroethane C2H5Cl g –1413 ethylamine C2H5NH2 g –1740
bromoethane C2H5Br l –1425 phenylamine C6H5NH2 l –3393
iodoethane C2H5I l –1467 nitrobenzene C6H5NO2 l –3088
(chloromethyl)benzene C6H5CH2Cl l –3709 urea CO(NH2)2 s –632
trichloromethane CHCl3 l –474 glucose C6H12O6 s –2803
methanol CH3OH l –726 sucrose C12H22O11 s –5640
ethanol C2H5OH l –1367

9


13. Lattice enthalpies at 298 K (experimental and
theoretical values)
Ö
The lattice enthalpy values ( ∆H lattice ) given relate to the endothermic process for a solid crystal
breaking into gaseous ions.
For example, for an alkali metal halide:
MX(s) → M+(g) + X– (g)

Experimental values
The data in these two tables are experimental values obtained by means of a suitable Born–Haber
cycle.

Alkali Ö
∆H lattice / kJ mol–1
metal
halides F Cl Br I

Li 1049 864 820 764
Na 930 790 754 705
K 829 720 691 650
Rb 795 695 668 632
Cs 759 670 647 613

Other Ö
∆H lattice / kJ mol–1 Ö
Other substances
substances
CaF2 2651 CuCl2 2824
BeCl2 3033 AgF 974
MgCl2 2540 AgCl 918
CaCl2 2271 AgBr 905
SrCl2 2170 AgI 892
BaCl2 2069
MgO 3791
CaO 3401
SrO 3223
BaO 3054



Theoretical values
These two tables contain lattice enthalpies calculated from electrostatic principles on the basis of
a purely ionic model for the crystal.

Ö
Alkali metal ∆H lattice / kJ mol –1
halides
F Cl Br I

Li 1030 834 788 730
Na 910 769 732 682
K 808 701 671 632
Rb 774 680 651 617
Cs 744 657 632 600

Other Ö
∆H lattice / kJ mol–1 Ö
Other substances
substances
CaF2 2640 AgF 953
MgO 3795 AgCl 910
CaO 3414 AgBr 897
SrO 3217 AgI 881
BaO 3029



14. Standard electrode potentials
Oxidized species Reduced species EÖ / V
Li+(aq) + e – Li(s) –3.04
K+(aq) + e – K(s) –2.93
Ca2+(aq) + 2e – Ca(s) –2.87
Na+(aq) + e – Na(s) –2.71
Mg2+(aq) + 2e – Mg(s) –2.37
Al3+(aq) + 3e – Al(s) –1.66
Mn2+(aq) + 2e – Mn(s) –1.19
H2O(l) + e – ½H2(g) + OH– (aq) –0.83
Zn2+(aq) + 2e – Zn(s) –0.76
Fe2+(aq) + 2e – Fe(s) –0.45
2+ –
Ni (aq) + 2e Ni(s) –0.26
Sn2+(aq) + 2e – Sn(s) –0.14
Pb2+(aq) + 2e – Pb(s) –0.13
H+(aq) + e – ½H2(g) 0.00
Cu2+(aq) + e – Cu+(aq) +0.15
SO42– (aq) + 4H+(aq) + 2e – H2SO3(aq) + H2O(l) +0.17
Cu2+(aq) + 2e – Cu(s) +0.34
½O2(g) + H2O(l) + 2e – 2OH– (aq) +0.40
Cu+(aq) + e – Cu(s) +0.52
– –
½I2(s) + e I (aq) +0.54
3+ – 2+
Fe (aq) + e Fe (aq) +0.77
+ –
Ag (aq) + e Ag(s) +0.80
– –
½Br2(l) + e Br (aq) +1.07
½O2(g) + 2H+(aq) + 2e – H2O(l) +1.23
Cr2O72– (aq) + 14H+(aq) + 6e – 2Cr3+(aq) + 7H2O(l) +1.33
½Cl2(g) + e – Cl– (aq) +1.36
MnO4 – (aq) + 8H+(aq) + 5e – Mn2+(aq) + 4H2O(l) +1.51
½F2(g) + e – F– (aq) +2.87



15. Strengths of organic acids and bases
The acid strengths in the following tables are given in terms of pKa values, where
pKa = –log10 Ka.
The dissociation constant Ka values are for aqueous solutions at 298 K.
Base strengths are given in terms of pKb values.

Carboxylic acids
Name Formula pKa

methanoic HCOOH 3.75
ethanoic CH3COOH 4.76
propanoic CH3CH2COOH 4.87
butanoic CH3(CH2)2COOH 4.83
2-methylpropanoic (CH3)2CHCOOH 4.84
pentanoic CH3(CH2)3COOH 4.83
2,2-dimethylpropanoic (CH3)3CCOOH 5.03
benzoic C6H5COOH 4.20
phenylethanoic C6H5CH2COOH 4.31

Halogenated carboxylic acids
Name Formula pKa

chloroethanoic CH2ClCOOH 2.87
dichloroethanoic CHCl2COOH 1.35
trichloroethanoic CCl3COOH 0.66
fluoroethanoic CH2FCOOH 2.59
bromoethanoic CH2BrCOOH 2.90
iodoethanoic CH2ICOOH 3.18

Phenols
Name Formula pKa

phenol C6H5OH 9.99
2-nitrophenol O2NC6H4OH 7.23
2,4-dinitrophenol (O2N)2C6H3OH 4.07
2,4,6-trinitrophenol (O2N)3C6H2OH 0.42



Alcohols
Name Formula pKa

methanol CH3OH 15.5
ethanol C2H5OH 15.5

Amines
Name Formula pKb

ammonia NH3 4.75
methylamine CH3NH2 3.34
ethylamine CH3CH2NH2 3.35
dimethylamine (CH3)2NH 3.27
trimethylamine (CH3)3N 4.20
diethylamine (C2H5)2NH 3.16
triethylamine (C2H5)3N 3.25
phenylamine C6H5NH2 9.13

16. Acid–base indicators
Indicator pKa pH range Colour change

Acid Alkali
methyl orange 3.46 3.2–4.4 red yellow
bromophenol blue 4.10 3.0–4.6 yellow blue
bromocresol green 4.90 3.8–5.4 yellow blue
methyl red 5.00 4.8–6.0 red yellow
bromothymol blue 7.30 6.0–7.6 yellow blue
phenol red 8.00 6.6–8.0 yellow red
phenolphthalein 9.50 8.2–10.0 colourless pink



17. Infrared data
Characteristic ranges for infrared absorption due to stretching vibrations in organic
molecules.
Bond Organic molecules Wavenumber / cm–1

C–I iodoalkanes 490–620

C–Br bromoalkanes 500–600

C–Cl chloroalkanes 600–800

C–F fluoroalkanes 1000–1400

C–O alcohols, esters, ethers 1050–1410

C=C alkenes 1610–1680

C=O aldehydes, ketones, carboxylic acids
and esters 1700–1750

C≡C alkynes 2100–2260

O–H hydrogen bonding in carboxylic acids 2500–3300

C–H alkanes, alkenes, arenes 2850–3100

O–H hydrogen bonding in alcohols and
phenols 3200–3600

N–H primary amines 3300–3500



18. 1H NMR data
Typical proton chemical shift values (δ) relative to tetramethylsilane (TMS) = 0.
R represents an alkyl group, and Hal represents F, Cl, Br, or I.
These values may vary in different solvents and conditions.

Type of proton Chemical shift / ppm
CH3 0.9–1.0
CH2 R 1.3–1.4
CHR2 1.4–1.6
O
C 2.0–2.5
RO CH2

O
C 2.2–2.7
R CH2

CH3 2.5–3.5

C C H 1.8–3.1
CH2 Hal 3.5–4.4
R O CH 2 3.3–3.7
O
C 3.8–4.1
R O CH2

O
C 9.0–13.0
R O H

R O H 4.0–12.0
HC CH2 4.5–6.0

OH 4.0–12.0

H 6.9–9.0

O
C 9.4–10.0
R H



19. 2-Amino acids
pH of isoelectric
Common name Symbol Structural formula
point
H 2N CH COOH
alanine Ala 6.0
CH 3

H 2N CH COOH
arginine Arg CH2 CH 2 CH2 NH C NH 2 10.8
NH

H 2N CH COOH
asparagine Asn CH 2 C NH 2 5.4
O

H 2N CH COOH
aspartic acid Asp 2.8
CH 2 COOH

H 2N CH COOH
cysteine Cys 5.1
CH2 SH

H2N CH COOH
glutamic acid Glu 3.2
CH 2 CH2 COOH

H 2N CH COOH
glutamine Gln CH2 CH 2 C NH2 5.7
O

glycine Gly H 2N CH2 COOH 6.0
H2N CH COOH

CH 2

histidine His 7.6
N
N
H

H 2N CH COOH
isoleucine Ile H3C CH CH 2 CH3 6.0

H 2N CH COOH

leucine Leu CH 2 6.0
H3C CH CH 3

H2N CH COOH

lysine Lys CH 2 CH2 CH 2 CH 2 NH2 9.7



pH of isoelectric
Common name Symbol Structural formula
point
H 2N CH COOH
methionine Met
CH2 CH 2 S CH3
5.7
H 2N CH COOH
H 2N CH COOH
CH2 CH 2 S CH3
CH2
phenylalanine Phe 5.5

COOH

proline Pro HN 6.3

H 2N CH COOH
serine Ser 5.7
CH 2 OH

H 2N CH COOH
threonine Thr 5.6
H 3C CH OH

H 2N CH COOH

CH2
tryptophan Trp 5.9

N
H

H 2N CH COOH

CH2

tyrosine Tyr 5.7

OH

H 2N CH COOH
valine Val 6.0
H 3C CH CH 3



20. Structural formulas of some medicines
and drugs

O OH CH3
C H 2C C CH3
OH
H
O
C N O
H 3C O H C
H 3C C COOH
CH 3
H

aspirin paracetamol (acetaminophen) ibuprofen

OH OH O CH3
H2 H2 H2 C
C CH 2 C CH 2 C CH 2
H 3C N H 3C N H 3C N O
O O O
O
CH 3 C
OH O O CH3

morphine codeine diamorphine (heroin)

CH2 NH 2 OH H O CH 3
CH
HO CH N H3C N
CH3 CH2 CH 3 N

HO O N N

CH3

amphetamine epinephrine (adrenaline) caffeine

R H H 3C
N O
C S N
N CH 3
O
CH3 N CH 3
N O Cl N
C O
HO

penicillin
nicotine diazepam (Valium®)
(general structure)



H O
O
N N
N N
H
N H 2N N N
O 2N
H
CH 2
indole
O
CH2
H 2C
nitrazepam (Mogadon®) OH

acyclovir

O O CH 3
H 3C
H 3C N
O O CH 2
N NH
H 3C
N CH 2 C
CH 3
O

cocaine lysergic acid diethylamide (LSD)

F 3C

CH2 _
O CH 2 NH2+ Cl
CH3

fluoxetine hydrochloride (Prozac®)

CH 3 O

OH N O
NH
O O
CH2 CH 2
H 3C O CH2 CH2 CH3
CH 3 thalidomide

tetrahydrocannabinol (THC)

H H 3CO CH 2 NH 2 Cl NH3
H 3C CH 3 CH2 Pt
O
_ N+ H Cl NH3
O P O CH 2 CH2 H 3CO
OCH 3 cisplatin

N
mescaline
H

psilocybin


21. Structural formulas of some biological molecules
CH2OH CH 2OH CH2OH
O O H O H HO CH 2 H
HO H H O
H H H
OH H OH H OH H O H HO
O
H H OH HO CH 2OH
H OH H OH H OH OH H

lactose sucrose

CH 3 CH3 CH3 O
CH C CH C CH2
CH OH
CH CH CH OH O
CH 3
CH 3 HO HC OH
CH 2
retinol (vitamin A) HO

ascorbic acid (vitamin C)

H3C H CH 2 CH 2 CH 3 H3C H CH 2 CH 2 CH 3
C CH2 CH C CH2 CH
CH 3 CH 3
CH3 CH3

CH3

CH
HO HC
CH 2
cholesterol

HO

vitamin D

CH 3 OH H 3C CH 3 OH
O
CH 3 C
CH 3
CH 3

HO O
O

estradiol progesterone testosterone



OH H I
HO CH N I O
CH2 CH 3 NH 2
C OH
HO HO I CH 2 H C
I O

epinephrine (adrenaline) thyroxine

NH2 O NH2
C N H C N C
N C N C N CH
CH CH
HC C C C C CH
N N H2N N N O N
H H H

adenine guanine cytosine

O O
H C H C CH 3
N CH N C
C CH C CH
O N O N
H H

uracil thymine

22. Structural formulas of some food chemistry
molecules
Natural pigments
Anthocyanins

R R
OH OH

O O HO O+
R R

O glucose O glucose
OH OH

quinoidal base (blue) flavylium cation (red)



Carotenes

H3C
CH3 CH3
H 3C CH3
CH C CH C CH CH CH CH CH
CH CH CH CH CH C CH C CH
H 3C CH 3
CH3 CH 3
CH3

α-carotene

H 3C
CH3 CH 3
H 3C CH 3
CH C CH C CH CH CH CH CH
CH CH CH CH CH C CH C CH
H3C CH3
CH 3 CH3
CH3

β-carotene

Porphyrins
OH HO CH 2
O O
HC R
CH 2 H 2C R=CH3 (Chlorophyll a)
H 2C CH 2 H 3C CH 2 R=CHO (Chlorophyll b)
N N CH 3
H 3C CH3 HC Mg CH
N N
N N
HC Fe CH H 3C CH3

H 2C N N H
H2C H
C CH 3
H CH 2 H C O
H 3C CH O C O O
H2C O CH 3
C20H39

heme B chlorophyll

Preservatives

OH OH CH 3 CH3 OH CH3
CH3 H 3C CH 3
C C C
H 3C CH 3
CH3 CH3

C
CH 3
O CH3 O CH 3
CH3 CH3

2-tert-butyl-4-hydroxyanisole 3-tert-butyl-4- 3,5-di-tert-butyl-4-
(2-BHA) hydroxyanisole (3-BHA) hydroxytoluene (BHT)



Fatty acids

Fatty acid Formula
Octanoic acid CH3(CH2)6COOH
Lauric acid CH3(CH2)10COOH
Stearic acid CH3(CH2)16COOH
Oleic acid CH3(CH2)7CH═CH(CH2)7COOH
Linoleic acid CH3(CH2)4(CH═CHCH2)2(CH2)6COOH
Linolenic acid CH3CH2(CH═CHCH2)3(CH2)6COOH

23. References
The data in tables 4–16 can be found in the following three sources.
Lide, DR. 2008. CRC Handbook of Chemistry and Physics. Boca Raton, USA. CRC Press.
Copyright 2008 by CRC Handbook of Chemistry and Physics. David R Lide. Reproduced by
permission from Taylor and Francis Group, LLC, a division of Informa plc.
NVON. 2007. Binas. English Edition. Groningen, The Netherlands. Wolters–Noordhoff.
Royal Society of Chemistry. 2002. Royal Society of Chemistry Electronic Data Book CD-Rom.
London, UK. Reproduced by permission of The Royal Society of Chemistry.
For tables 17 and 18, in addition to the sources above, the data were informed by the following.
Aylward, G and Findlay, T. 2002. SI Chemical Data. 5th Edition. Queensland, Australia. John
Wiley & Sons.
Clugston, M and Flemming, R. 2000. Advanced Chemistry. Oxford, UK. Oxford University
Press.
Morrison, RT and Boyd, RN. 1987. Organic Chemistry. 5th Edition. Boston, Massachusetts,
USA. Allyn and Bacon, Inc.


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